4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]phenyl]ethanone;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide

C127H116ClF12N15O8S4 — CID 160875349

IUPAC4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]phenyl]ethanone;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)Cc3ccc(C)c(CC(=O)c4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(CC(=O)c4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1.Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1CC(=O)c1cncc(-c2cccs2)c1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(CC(=O)c4cncc(-c5cccs5)c4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C34H34F3N3O2S.C32H30ClF3N4O2S.C31H29F3N4O2S.C30H23F3N4O2S/c1-3-39-10-12-40(13-11-39)22-26-9-8-25(18-30(26)34(35,36)37)31(41)16-24-7-6-23(2)27(15-24)19-32(42)28-17-29(21-38-20-28)33-5-4-14-43-33;1-2-39-9-11-40(12-10-39)20-22-5-7-26(17-27(22)32(34,35)36)38-31(42)21-6-8-28(33)23(14-21)16-29(41)24-15-25(19-37-18-24)30-4-3-13-43-30;1-20-5-6-21(12-22(20)14-28(39)23-13-24(19-35-18-23)29-4-3-11-41-29)30(40)36-26-15-25(31(32,33)34)16-27(17-26)38-9-7-37(2)8-10-38;1-18-5-6-20(8-21(18)10-27(38)22-9-23(15-34-14-22)28-4-3-7-40-28)29(39)36-25-11-24(30(31,32)33)12-26(13-25)37-16-19(2)35-17-37/h4-9,14-15,17-18,20-21H,3,10-13,16,19,22H2,1-2H3;3-8,13-15,17-19H,2,9-12,16,20H2,1H3,(H,38,42);3-6,11-13,15-19H,7-10,14H2,1-2H3,(H,36,40);3-9,11-17H,10H2,1-2H3,(H,36,39)
InChIKeySMHWYCMBZOKLLQ-UHFFFAOYSA-N
MW2372.12 g/mol
LogP28.30
Rot. Bonds33

About 4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]phenyl]ethanone;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide

4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]phenyl]ethanone;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide (PubChem CID 160875349) has the molecular formula C127H116ClF12N15O8S4 and a molecular weight of 2372.12 g/mol. Its IUPAC name is 4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]phenyl]ethanone;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]phenyl]ethanone;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide
PubChem CID160875349
Molecular FormulaC127H116ClF12N15O8S4
Molecular Weight2372.12 g/mol
Exact Mass2369.75
IUPAC Name4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]phenyl]ethanone;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)Cc3ccc(C)c(CC(=O)c4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(CC(=O)c4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1.Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1CC(=O)c1cncc(-c2cccs2)c1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(CC(=O)c4cncc(-c5cccs5)c4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C34H34F3N3O2S.C32H30ClF3N4O2S.C31H29F3N4O2S.C30H23F3N4O2S/c1-3-39-10-12-40(13-11-39)22-26-9-8-25(18-30(26)34(35,36)37)31(41)16-24-7-6-23(2)27(15-24)19-32(42)28-17-29(21-38-20-28)33-5-4-14-43-33;1-2-39-9-11-40(12-10-39)20-22-5-7-26(17-27(22)32(34,35)36)38-31(42)21-6-8-28(33)23(14-21)16-29(41)24-15-25(19-37-18-24)30-4-3-13-43-30;1-20-5-6-21(12-22(20)14-28(39)23-13-24(19-35-18-23)29-4-3-11-41-29)30(40)36-26-15-25(31(32,33)34)16-27(17-26)38-9-7-37(2)8-10-38;1-18-5-6-20(8-21(18)10-27(38)22-9-23(15-34-14-22)28-4-3-7-40-28)29(39)36-25-11-24(30(31,32)33)12-26(13-25)37-16-19(2)35-17-37/h4-9,14-15,17-18,20-21H,3,10-13,16,19,22H2,1-2H3;3-8,13-15,17-19H,2,9-12,16,20H2,1H3,(H,38,42);3-6,11-13,15-19H,7-10,14H2,1-2H3,(H,36,40);3-9,11-17H,10H2,1-2H3,(H,36,39)
InChIKeySMHWYCMBZOKLLQ-UHFFFAOYSA-N
XLogP28.30
TPSA261.47 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds33
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002372.12
LogP ≤ 528.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Analyze 4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]phenyl]ethanone;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;N-[3-(2-cyanopropan-2-yl)phenyl]-4-methyl-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]phenyl]ethanone;N-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide
CID 158428969
4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;N-[3-(2-cyanopropan-2-yl)phenyl]-4-methyl-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;N-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide
CID 159854692
CID 161888221
CID 161888221
3-[2-chloro-4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-6-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2,6-difluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[5-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-3-fluoro-2-pyridinyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]-2-fluoro-6-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[5-[4-(5-chlorothiophen-2-yl)-2-oxobutyl]pyrazin-2-yl]-7-methyl-1H-quinazoline-2,4-dione
CID 162141783
3-[2-chloro-6-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[2,6-difluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[3-fluoro-5-(2-oxo-3-thiophen-2-ylsulfonylpropyl)-2-pyridinyl]-7-methyl-1H-quinazoline-2,4-dione;3-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)-6-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione;7-methyl-3-[5-(2-oxo-3-thiophen-2-ylsulfonylpropyl)pyrazin-2-yl]-1H-quinazoline-2,4-dione
CID 162247260
3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide;bis(N-(5-chloro-2-pyridinyl)-3-[(4-ethanimidoyl-2-fluorobenzoyl)amino]thiophene-2-carboxamide);N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide
CID 90748593
6-(2-chloro-4-methylphenyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one;6-(3-methylphenyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;bis(6-(4-methylphenyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one);6-phenyl-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 159663680
6-(2-chlorophenyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;2-(1-methylimidazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one;6-(3-methylphenyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;bis(6-(4-methylphenyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one);6-phenyl-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 160469142
N-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-pyridinyl]acetamide
CID 161905593
N-(2-chlorophenyl)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carboxamide;1-[2-[2-(difluoromethyl)phenyl]-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[2-[2-(difluoromethyl)phenyl]-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[1-[1-[2-(5-methylthiophen-2-yl)acetyl]piperidin-3-yl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;N-phenyl-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carboxamide
CID 167583565

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]phenyl]ethanone;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]phenyl]ethanone;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide (CID 160875349) is 4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]phenyl]ethanone;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]phenyl]ethanone;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]phenyl]ethanone;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide is CCN1CCN(Cc2ccc(C(=O)Cc3ccc(C)c(CC(=O)c4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(CC(=O)c4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1.Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1CC(=O)c1cncc(-c2cccs2)c1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(CC(=O)c4cncc(-c5cccs5)c4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]phenyl]ethanone;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide?
The InChIKey is SMHWYCMBZOKLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N3O2S.C32H30ClF3N4O2S.C31H29F3N4O2S.C30H23F3N4O2S/c1-3-39-10-12-40(13-11-39)22-26-9-8-25(18-30(26)34(35,36)37)31(41)16-24-7-6-23(2)27(15-24)19-32(42)28-17-29(21-38-20-28)33-5-4-14-43-33;1-2-39-9-11-40(12-10-39)20-22-5-7-26(17-27(22)32(34,35)36)38-31(42)21-6-8-28(33)23(14-21)16-29(41)24-15-25(19-37-18-24)30-4-3-13-43-30;1-20-5-6-21(12-22(20)14-28(39)23-13-24(19-35-18-23)29-4-3-11-41-29)30(40)36-26-15-25(31(32,33)34)16-27(17-26)38-9-7-37(2)8-10-38;1-18-5-6-20(8-21(18)10-27(38)22-9-23(15-34-14-22)28-4-3-7-40-28)29(39)36-25-11-24(30(31,32)33)12-26(13-25)37-16-19(2)35-17-37/h4-9,14-15,17-18,20-21H,3,10-13,16,19,22H2,1-2H3;3-8,13-15,17-19H,2,9-12,16,20H2,1H3,(H,38,42);3-6,11-13,15-19H,7-10,14H2,1-2H3,(H,36,40);3-9,11-17H,10H2,1-2H3,(H,36,39).
What are the key properties of 4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]phenyl]ethanone;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide?
4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]phenyl]ethanone;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide has a molecular weight of 2372.12 g/mol, XLogP of 28.30, 33 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]phenyl]ethanone;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-oxo-2-(5-thiophen-2-yl-3-pyridinyl)ethyl]benzamide is sourced from PubChem (CID 160875349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).