N-[(4-cyanophenyl)methyl]-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide

C29H31FN4O3S — CID 25226437

IUPACN-[(4-cyanophenyl)methyl]-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide
SMILESCS(=O)(=O)c1ccc(N(CCN2CCC(C(=O)NCc3ccc(C#N)cc3)CC2)c2cccc(F)c2)cc1
InChIInChI=1S/C29H31FN4O3S/c1-38(36,37)28-11-9-26(10-12-28)34(27-4-2-3-25(30)19-27)18-17-33-15-13-24(14-16-33)29(35)32-21-23-7-5-22(20-31)6-8-23/h2-12,19,24H,13-18,21H2,1H3,(H,32,35)
InChIKeyWFASYDKWZHUYKT-UHFFFAOYSA-N
MW534.66 g/mol
LogP4.27
Rot. Bonds9

About N-[(4-cyanophenyl)methyl]-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide

N-[(4-cyanophenyl)methyl]-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide (PubChem CID 25226437) has the molecular formula C29H31FN4O3S and a molecular weight of 534.66 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide
PubChem CID25226437
Molecular FormulaC29H31FN4O3S
Molecular Weight534.66 g/mol
Exact Mass534.21
IUPAC NameN-[(4-cyanophenyl)methyl]-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide
SMILESCS(=O)(=O)c1ccc(N(CCN2CCC(C(=O)NCc3ccc(C#N)cc3)CC2)c2cccc(F)c2)cc1
InChIInChI=1S/C29H31FN4O3S/c1-38(36,37)28-11-9-26(10-12-28)34(27-4-2-3-25(30)19-27)18-17-33-15-13-24(14-16-33)29(35)32-21-23-7-5-22(20-31)6-8-23/h2-12,19,24H,13-18,21H2,1H3,(H,32,35)
InChIKeyWFASYDKWZHUYKT-UHFFFAOYSA-N
XLogP4.27
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide
CID 16306782
trans-(1R,2R)-N-(cyanomethyl)-2-[4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 71455276
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(2-fluorophenyl)sulfonylpropanamide
CID 16349596
N-benzyl-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide
CID 25226621
2-[1-[2-(N-(3-fluorophenyl)anilino)ethyl]piperidin-4-yl]-N-(4-methylsulfonylphenyl)acetamide
CID 42646222
2-(1-{2-[(3-fluoro-phenyl)-(4-methanesulfonyl-phenyl)-amino]-ethyl}-piperidin-4-yl)-N-(4-methanesulfonyl-phenyl)-acetamide
CID 57581762
2-(1-[2(3-fluoro-phenylamino)-ethyl]-piperidin-4-yl)-N-(4-methanesulfonyl-phenyl)-acetamide
CID 57581820
1-[4-[4-(4-Fluorophenyl)sulfonylanilino]piperidin-1-yl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one
CID 58576772
N-benzyl-4-cyano-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide
CID 68843914
3-[1-(3-Fluoro-2'-methanesulfonyl-biphenyl-4-yl)-2-oxo-piperidin-3-ylamino]-benzonitrile
CID 69142558
2-Fluoro-5-[1-(3-fluoro-2'-methanesulfonyl-biphenyl-4-yl)-2-oxo-piperidin-3-ylamino]-benzonitrile
CID 69143526
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 70274832

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide (CID 25226437) is N-[(4-cyanophenyl)methyl]-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide is CS(=O)(=O)c1ccc(N(CCN2CCC(C(=O)NCc3ccc(C#N)cc3)CC2)c2cccc(F)c2)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide?
The InChIKey is WFASYDKWZHUYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O3S/c1-38(36,37)28-11-9-26(10-12-28)34(27-4-2-3-25(30)19-27)18-17-33-15-13-24(14-16-33)29(35)32-21-23-7-5-22(20-31)6-8-23/h2-12,19,24H,13-18,21H2,1H3,(H,32,35).
What are the key properties of N-[(4-cyanophenyl)methyl]-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide?
N-[(4-cyanophenyl)methyl]-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide has a molecular weight of 534.66 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 25226437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).