N-[6-[4-(piperazine-1-carbonyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide;N-[6-[4-[4-(1,3-thiazol-2-ylmethyl)piperazine-1-carbonyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide

C52H45F6N9O6S — CID 160735514

IUPACN-[6-[4-(piperazine-1-carbonyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide;N-[6-[4-[4-(1,3-thiazol-2-ylmethyl)piperazine-1-carbonyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Oc2ccc(C(=O)N3CCN(Cc4nccs4)CC3)cc2)nc1)c1ccc(C(F)(F)F)cc1.O=C(Nc1ccc(Oc2ccc(C(=O)N3CCNCC3)cc2)nc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H24F3N5O3S.C24H21F3N4O3/c29-28(30,31)21-5-1-19(2-6-21)26(37)34-22-7-10-24(33-17-22)39-23-8-3-20(4-9-23)27(38)36-14-12-35(13-15-36)18-25-32-11-16-40-25;25-24(26,27)18-5-1-16(2-6-18)22(32)30-19-7-10-21(29-15-19)34-20-8-3-17(4-9-20)23(33)31-13-11-28-12-14-31/h1-11,16-17H,12-15,18H2,(H,34,37);1-10,15,28H,11-14H2,(H,30,32)
InChIKeyRUWWKOBMMLBARB-UHFFFAOYSA-N
MW1038.04 g/mol
LogP9.75
Rot. Bonds12

About N-[6-[4-(piperazine-1-carbonyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide;N-[6-[4-[4-(1,3-thiazol-2-ylmethyl)piperazine-1-carbonyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide

N-[6-[4-(piperazine-1-carbonyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide;N-[6-[4-[4-(1,3-thiazol-2-ylmethyl)piperazine-1-carbonyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide (PubChem CID 160735514) has the molecular formula C52H45F6N9O6S and a molecular weight of 1038.04 g/mol. Its IUPAC name is N-[6-[4-(piperazine-1-carbonyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide;N-[6-[4-[4-(1,3-thiazol-2-ylmethyl)piperazine-1-carbonyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-[4-(piperazine-1-carbonyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide;N-[6-[4-[4-(1,3-thiazol-2-ylmethyl)piperazine-1-carbonyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide
PubChem CID160735514
Molecular FormulaC52H45F6N9O6S
Molecular Weight1038.04 g/mol
Exact Mass1037.31
IUPAC NameN-[6-[4-(piperazine-1-carbonyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide;N-[6-[4-[4-(1,3-thiazol-2-ylmethyl)piperazine-1-carbonyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Oc2ccc(C(=O)N3CCN(Cc4nccs4)CC3)cc2)nc1)c1ccc(C(F)(F)F)cc1.O=C(Nc1ccc(Oc2ccc(C(=O)N3CCNCC3)cc2)nc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H24F3N5O3S.C24H21F3N4O3/c29-28(30,31)21-5-1-19(2-6-21)26(37)34-22-7-10-24(33-17-22)39-23-8-3-20(4-9-23)27(38)36-14-12-35(13-15-36)18-25-32-11-16-40-25;25-24(26,27)18-5-1-16(2-6-18)22(32)30-19-7-10-21(29-15-19)34-20-8-3-17(4-9-20)23(33)31-13-11-28-12-14-31/h1-11,16-17H,12-15,18H2,(H,34,37);1-10,15,28H,11-14H2,(H,30,32)
InChIKeyRUWWKOBMMLBARB-UHFFFAOYSA-N
XLogP9.75
TPSA171.22 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001038.04
LogP ≤ 59.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-[6-[4-(piperazine-1-carbonyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide;N-[6-[4-[4-(1,3-thiazol-2-ylmethyl)piperazine-1-carbonyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide with MolForge

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Related Compounds

4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
CID 24818967
N-{6-[4-(4-thiazole-2-ylmethylpiperazine-1-carbonyl)phenoxy]pyridin-3-yl}-4-trifluoromethyl-benzamide
CID 68525584
N-[6-[4-(4-benzylpiperazine-1-carbonyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide;4-(trifluoromethyl)benzamide
CID 87792493
N-[6-[4-(4-benzylpiperazine-1-carbonyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 160072968
N-[4-(1,3-thiazol-2-yl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 24529264
N-(pyridin-3-yl)-4-(thiazol-2-yloxy)-N-(2,2,2-trifluoroethyl)benzamide
CID 92072722
N-(4-pyridinylmethyl)-4-{[1-(1,3-thiazol-2-ylmethyl)-4-piperidinyl]oxy}benzamide
CID 25287931
[5-[[4-[(2-Ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[2-(1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylate
CID 69540710
[5-[[4-[(3-Methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[2-(1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylate
CID 69540844
[5-[[4-[(4-Methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[2-(1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylate
CID 69540955
[5-[[4-(Piperidin-1-ylmethyl)benzoyl]amino]-2-pyridinyl] 4-[2-(1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylate
CID 69541319
[5-[[4-[(2-Methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[2-(1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylate
CID 69541328

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(piperazine-1-carbonyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide;N-[6-[4-[4-(1,3-thiazol-2-ylmethyl)piperazine-1-carbonyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-[4-(piperazine-1-carbonyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide;N-[6-[4-[4-(1,3-thiazol-2-ylmethyl)piperazine-1-carbonyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide (CID 160735514) is N-[6-[4-(piperazine-1-carbonyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide;N-[6-[4-[4-(1,3-thiazol-2-ylmethyl)piperazine-1-carbonyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-[4-(piperazine-1-carbonyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide;N-[6-[4-[4-(1,3-thiazol-2-ylmethyl)piperazine-1-carbonyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-[4-(piperazine-1-carbonyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide;N-[6-[4-[4-(1,3-thiazol-2-ylmethyl)piperazine-1-carbonyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide is O=C(Nc1ccc(Oc2ccc(C(=O)N3CCN(Cc4nccs4)CC3)cc2)nc1)c1ccc(C(F)(F)F)cc1.O=C(Nc1ccc(Oc2ccc(C(=O)N3CCNCC3)cc2)nc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[6-[4-(piperazine-1-carbonyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide;N-[6-[4-[4-(1,3-thiazol-2-ylmethyl)piperazine-1-carbonyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The InChIKey is RUWWKOBMMLBARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O3S.C24H21F3N4O3/c29-28(30,31)21-5-1-19(2-6-21)26(37)34-22-7-10-24(33-17-22)39-23-8-3-20(4-9-23)27(38)36-14-12-35(13-15-36)18-25-32-11-16-40-25;25-24(26,27)18-5-1-16(2-6-18)22(32)30-19-7-10-21(29-15-19)34-20-8-3-17(4-9-20)23(33)31-13-11-28-12-14-31/h1-11,16-17H,12-15,18H2,(H,34,37);1-10,15,28H,11-14H2,(H,30,32).
What are the key properties of N-[6-[4-(piperazine-1-carbonyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide;N-[6-[4-[4-(1,3-thiazol-2-ylmethyl)piperazine-1-carbonyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide?
N-[6-[4-(piperazine-1-carbonyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide;N-[6-[4-[4-(1,3-thiazol-2-ylmethyl)piperazine-1-carbonyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide has a molecular weight of 1038.04 g/mol, XLogP of 9.75, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(piperazine-1-carbonyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide;N-[6-[4-[4-(1,3-thiazol-2-ylmethyl)piperazine-1-carbonyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 160735514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).