2-(3,4-dichlorophenyl)-N-[(3R)-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(2-morpholin-4-ylethyl)amino]propyl]acetamide;N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide

C122H121Cl2F12N17O15S3 — CID 158129364

IUPAC2-(3,4-dichlorophenyl)-N-[(3R)-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(2-morpholin-4-ylethyl)amino]propyl]acetamide;N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide
SMILESCCOc1ccc(-n2c(C(CCNS(=O)(=O)c3ccc(-c4csc(C)n4)s3)N(CCN3CCOCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.CCOc1ccc(-n2c([C@@H](CCNC(=O)CN(C)C)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.CCOc1ccc(-n2c([C@@H](CCNC(=O)Cc3ccc(Cl)c(Cl)c3)N(CCN3CCOCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C42H41Cl2F4N5O5.C42H42F4N6O6S3.C38H38F4N6O4/c1-2-58-30-11-9-29(10-12-30)53-40(50-36-6-4-3-5-31(36)41(53)56)37(15-16-49-38(54)25-27-8-14-33(43)34(44)23-27)52(18-17-51-19-21-57-22-20-51)39(55)26-28-7-13-32(35(45)24-28)42(46,47)48;1-3-58-30-11-9-29(10-12-30)52-40(49-34-7-5-4-6-31(34)41(52)54)36(16-17-47-61(55,56)39-15-14-37(60-39)35-26-59-27(2)48-35)51(19-18-50-20-22-57-23-21-50)38(53)25-28-8-13-32(33(43)24-28)42(44,45)46;1-4-52-28-14-12-27(13-15-28)48-36(45-32-10-6-5-9-29(32)37(48)51)33(17-19-44-34(49)24-46(2)3)47(23-26-8-7-18-43-22-26)35(50)21-25-11-16-30(31(39)20-25)38(40,41)42/h3-14,23-24,37H,2,15-22,25-26H2,1H3,(H,49,54);4-15,24,26,36,47H,3,16-23,25H2,1-2H3;5-16,18,20,22,33H,4,17,19,21,23-24H2,1-3H3,(H,44,49)/t37-;;33-/m1.1/s1
InChIKeyFSOSCRQBOAPHBF-UYOQJKSTSA-N
MW2460.50 g/mol
LogP20.41
Rot. Bonds45

About 2-(3,4-dichlorophenyl)-N-[(3R)-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(2-morpholin-4-ylethyl)amino]propyl]acetamide;N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide

2-(3,4-dichlorophenyl)-N-[(3R)-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(2-morpholin-4-ylethyl)amino]propyl]acetamide;N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 158129364) has the molecular formula C122H121Cl2F12N17O15S3 and a molecular weight of 2460.50 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[(3R)-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(2-morpholin-4-ylethyl)amino]propyl]acetamide;N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[(3R)-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(2-morpholin-4-ylethyl)amino]propyl]acetamide;N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide
PubChem CID158129364
Molecular FormulaC122H121Cl2F12N17O15S3
Molecular Weight2460.50 g/mol
Exact Mass2457.76
IUPAC Name2-(3,4-dichlorophenyl)-N-[(3R)-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(2-morpholin-4-ylethyl)amino]propyl]acetamide;N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide
SMILESCCOc1ccc(-n2c(C(CCNS(=O)(=O)c3ccc(-c4csc(C)n4)s3)N(CCN3CCOCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.CCOc1ccc(-n2c([C@@H](CCNC(=O)CN(C)C)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.CCOc1ccc(-n2c([C@@H](CCNC(=O)Cc3ccc(Cl)c(Cl)c3)N(CCN3CCOCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C42H41Cl2F4N5O5.C42H42F4N6O6S3.C38H38F4N6O4/c1-2-58-30-11-9-29(10-12-30)53-40(50-36-6-4-3-5-31(36)41(53)56)37(15-16-49-38(54)25-27-8-14-33(43)34(44)23-27)52(18-17-51-19-21-57-22-20-51)39(55)26-28-7-13-32(35(45)24-28)42(46,47)48;1-3-58-30-11-9-29(10-12-30)52-40(49-34-7-5-4-6-31(34)41(52)54)36(16-17-47-61(55,56)39-15-14-37(60-39)35-26-59-27(2)48-35)51(19-18-50-20-22-57-23-21-50)38(53)25-28-8-13-32(33(43)24-28)42(44,45)46;1-4-52-28-14-12-27(13-15-28)48-36(45-32-10-6-5-9-29(32)37(48)51)33(17-19-44-34(49)24-46(2)3)47(23-26-8-7-18-43-22-26)35(50)21-25-11-16-30(31(39)20-25)38(40,41)42/h3-14,23-24,37H,2,15-22,25-26H2,1H3,(H,49,54);4-15,24,26,36,47H,3,16-23,25H2,1-2H3;5-16,18,20,22,33H,4,17,19,21,23-24H2,1-3H3,(H,44,49)/t37-;;33-/m1.1/s1
InChIKeyFSOSCRQBOAPHBF-UYOQJKSTSA-N
XLogP20.41
TPSA351.62 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds45
Heavy Atoms171
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002460.50
LogP ≤ 520.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Analyze 2-(3,4-dichlorophenyl)-N-[(3R)-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(2-morpholin-4-ylethyl)amino]propyl]acetamide;N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide 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

N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
CID 11643624
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
CID 11686556
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 11686595
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 11722072
N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carboxamide
CID 58601675
2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(1-ethylpiperidin-4-yl)amino]propyl]acetamide;2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(piperidin-4-ylamino)propyl]acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
CID 157723634
N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-(3,4-dichlorophenyl)-N-(2-morpholin-4-ylethyl)acetamide;N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
CID 157800788
(2S)-2-amino-N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-3-hydroxypropanamide;N-[3-(benzylsulfonylamino)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-(3,4-dichlorophenyl)-N-(2-morpholin-4-ylethyl)acetamide;2,6-diamino-N-[3-[[2-(3,4-dichlorophenyl)acetyl]-(2-morpholin-4-ylethyl)amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]hexanamide
CID 157935258
N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 158978155
N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;thiophene-2-sulfonyl chloride
CID 159659407
N-[3-[(4-cyanophenyl)carbamoylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(phenylcarbamoylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 160239173
2-[4-(3,4-dichlorophenyl)phenyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-N-(2-morpholin-4-ylethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
CID 160702784

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[(3R)-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(2-morpholin-4-ylethyl)amino]propyl]acetamide;N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[(3R)-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(2-morpholin-4-ylethyl)amino]propyl]acetamide;N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide (CID 158129364) is 2-(3,4-dichlorophenyl)-N-[(3R)-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(2-morpholin-4-ylethyl)amino]propyl]acetamide;N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[(3R)-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(2-morpholin-4-ylethyl)amino]propyl]acetamide;N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[(3R)-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(2-morpholin-4-ylethyl)amino]propyl]acetamide;N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide is CCOc1ccc(-n2c(C(CCNS(=O)(=O)c3ccc(-c4csc(C)n4)s3)N(CCN3CCOCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.CCOc1ccc(-n2c([C@@H](CCNC(=O)CN(C)C)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.CCOc1ccc(-n2c([C@@H](CCNC(=O)Cc3ccc(Cl)c(Cl)c3)N(CCN3CCOCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[(3R)-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(2-morpholin-4-ylethyl)amino]propyl]acetamide;N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide?
The InChIKey is FSOSCRQBOAPHBF-UYOQJKSTSA-N. The full InChI is InChI=1S/C42H41Cl2F4N5O5.C42H42F4N6O6S3.C38H38F4N6O4/c1-2-58-30-11-9-29(10-12-30)53-40(50-36-6-4-3-5-31(36)41(53)56)37(15-16-49-38(54)25-27-8-14-33(43)34(44)23-27)52(18-17-51-19-21-57-22-20-51)39(55)26-28-7-13-32(35(45)24-28)42(46,47)48;1-3-58-30-11-9-29(10-12-30)52-40(49-34-7-5-4-6-31(34)41(52)54)36(16-17-47-61(55,56)39-15-14-37(60-39)35-26-59-27(2)48-35)51(19-18-50-20-22-57-23-21-50)38(53)25-28-8-13-32(33(43)24-28)42(44,45)46;1-4-52-28-14-12-27(13-15-28)48-36(45-32-10-6-5-9-29(32)37(48)51)33(17-19-44-34(49)24-46(2)3)47(23-26-8-7-18-43-22-26)35(50)21-25-11-16-30(31(39)20-25)38(40,41)42/h3-14,23-24,37H,2,15-22,25-26H2,1H3,(H,49,54);4-15,24,26,36,47H,3,16-23,25H2,1-2H3;5-16,18,20,22,33H,4,17,19,21,23-24H2,1-3H3,(H,44,49)/t37-;;33-/m1.1/s1.
What are the key properties of 2-(3,4-dichlorophenyl)-N-[(3R)-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(2-morpholin-4-ylethyl)amino]propyl]acetamide;N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide?
2-(3,4-dichlorophenyl)-N-[(3R)-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(2-morpholin-4-ylethyl)amino]propyl]acetamide;N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 2460.50 g/mol, XLogP of 20.41, 45 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-[(3R)-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(2-morpholin-4-ylethyl)amino]propyl]acetamide;N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 158129364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).