4-[[3-[[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid

C37H32F3N5O4S — CID 56644344

IUPAC4-[[3-[[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccc(SCc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3C(=O)Nc3ccn(-c4cccc(C(F)(F)F)c4)n3)c2)cc1
InChIInChI=1S/C37H32F3N5O4S/c38-37(39,40)27-8-5-9-29(21-27)45-19-16-33(43-45)42-35(47)31-22-28(44-17-2-1-3-18-44)12-15-32(31)41-34(46)26-7-4-6-24(20-26)23-50-30-13-10-25(11-14-30)36(48)49/h4-16,19-22H,1-3,17-18,23H2,(H,41,46)(H,48,49)(H,42,43,47)
InChIKeyQPWNUVFYIIYNRF-UHFFFAOYSA-N
MW699.76 g/mol
LogP8.38
Rot. Bonds10

About 4-[[3-[[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid

4-[[3-[[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid (PubChem CID 56644344) has the molecular formula C37H32F3N5O4S and a molecular weight of 699.76 g/mol. Its IUPAC name is 4-[[3-[[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid
PubChem CID56644344
Molecular FormulaC37H32F3N5O4S
Molecular Weight699.76 g/mol
Exact Mass699.21
IUPAC Name4-[[3-[[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccc(SCc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3C(=O)Nc3ccn(-c4cccc(C(F)(F)F)c4)n3)c2)cc1
InChIInChI=1S/C37H32F3N5O4S/c38-37(39,40)27-8-5-9-29(21-27)45-19-16-33(43-45)42-35(47)31-22-28(44-17-2-1-3-18-44)12-15-32(31)41-34(46)26-7-4-6-24(20-26)23-50-30-13-10-25(11-14-30)36(48)49/h4-16,19-22H,1-3,17-18,23H2,(H,41,46)(H,48,49)(H,42,43,47)
InChIKeyQPWNUVFYIIYNRF-UHFFFAOYSA-N
XLogP8.38
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.76
LogP ≤ 58.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-(chloromethyl)-N-[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]pyridine-2-carboxamide
CID 66588270
3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 147171284
4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid
CID 129268771
3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 66588203
3-[[3-[[4-(3,6-dihydro-2H-pyridin-1-yl)-2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 162543327
3-[[3-[[2-[5-chloro-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 66587966
1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid
CID 66588121
1-(2-amino-5-piperidin-1-ylphenyl)-2-(2-phenylpyrimidin-5-yl)ethanone;3-(bromomethyl)-N-[2-[2-(2-phenylpyrimidin-5-yl)acetyl]-4-piperidin-1-ylphenyl]benzamide;3-[[3-[[2-[(2-phenylpyrimidin-5-yl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid
CID 160592634
2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide
CID 123997933
3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 58712843
3-[[3-[[2-[4-[benzyl(trifluoromethyl)carbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid
CID 123908002
3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 66586755

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid?
The IUPAC name of 4-[[3-[[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid (CID 56644344) is 4-[[3-[[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 4-[[3-[[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid?
The canonical SMILES for 4-[[3-[[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid is O=C(O)c1ccc(SCc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3C(=O)Nc3ccn(-c4cccc(C(F)(F)F)c4)n3)c2)cc1.
What is the InChIKey of 4-[[3-[[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid?
The InChIKey is QPWNUVFYIIYNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F3N5O4S/c38-37(39,40)27-8-5-9-29(21-27)45-19-16-33(43-45)42-35(47)31-22-28(44-17-2-1-3-18-44)12-15-32(31)41-34(46)26-7-4-6-24(20-26)23-50-30-13-10-25(11-14-30)36(48)49/h4-16,19-22H,1-3,17-18,23H2,(H,41,46)(H,48,49)(H,42,43,47).
What are the key properties of 4-[[3-[[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid?
4-[[3-[[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid has a molecular weight of 699.76 g/mol, XLogP of 8.38, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 56644344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).