N-benzyl-4-cyano-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide

C29H31FN4O3S — CID 68843914

IUPACN-benzyl-4-cyano-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide
SMILESCS(=O)(=O)c1ccc(N(CCN2CCC(C#N)(C(=O)NCc3ccccc3)CC2)c2cccc(F)c2)cc1
InChIInChI=1S/C29H31FN4O3S/c1-38(36,37)27-12-10-25(11-13-27)34(26-9-5-8-24(30)20-26)19-18-33-16-14-29(22-31,15-17-33)28(35)32-21-23-6-3-2-4-7-23/h2-13,20H,14-19,21H2,1H3,(H,32,35)
InChIKeyMSSRGEGBXBSVRN-UHFFFAOYSA-N
MW534.66 g/mol
LogP4.29
Rot. Bonds9

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

N-benzyl-4-cyano-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide (PubChem CID 68843914) has the molecular formula C29H31FN4O3S and a molecular weight of 534.66 g/mol. Its IUPAC name is N-benzyl-4-cyano-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-cyano-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide
PubChem CID68843914
Molecular FormulaC29H31FN4O3S
Molecular Weight534.66 g/mol
Exact Mass534.21
IUPAC NameN-benzyl-4-cyano-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide
SMILESCS(=O)(=O)c1ccc(N(CCN2CCC(C#N)(C(=O)NCc3ccccc3)CC2)c2cccc(F)c2)cc1
InChIInChI=1S/C29H31FN4O3S/c1-38(36,37)27-12-10-25(11-13-27)34(26-9-5-8-24(30)20-26)19-18-33-16-14-29(22-31,15-17-33)28(35)32-21-23-6-3-2-4-7-23/h2-13,20H,14-19,21H2,1H3,(H,32,35)
InChIKeyMSSRGEGBXBSVRN-UHFFFAOYSA-N
XLogP4.29
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 ≤ 54.29
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
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(2-fluorophenyl)sulfonylpropanamide
CID 16349596
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxamide
CID 22429117
N-[(4-cyanophenyl)methyl]-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide
CID 25226437
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
1-{4-[4-(4-Fluoro-benzenesulfonyl)-phenylamino]-piperidin-1-yl}-4-[4-(4-trifluoromethyl-phenyl)-piperazin-1-yl]-butan-1-one
CID 46946769
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
3-[4-(4-Tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]propan-1-one
CID 58576039
4-[4-(4-Tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]butan-1-one
CID 58576609
1-[4-[4-(4-Fluorophenyl)sulfonylanilino]piperidin-1-yl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one
CID 58576772

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-cyano-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide?
The IUPAC name of N-benzyl-4-cyano-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide (CID 68843914) is N-benzyl-4-cyano-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-4-cyano-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide?
The canonical SMILES for N-benzyl-4-cyano-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide is CS(=O)(=O)c1ccc(N(CCN2CCC(C#N)(C(=O)NCc3ccccc3)CC2)c2cccc(F)c2)cc1.
What is the InChIKey of N-benzyl-4-cyano-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide?
The InChIKey is MSSRGEGBXBSVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O3S/c1-38(36,37)27-12-10-25(11-13-27)34(26-9-5-8-24(30)20-26)19-18-33-16-14-29(22-31,15-17-33)28(35)32-21-23-6-3-2-4-7-23/h2-13,20H,14-19,21H2,1H3,(H,32,35).
What are the key properties of N-benzyl-4-cyano-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide?
N-benzyl-4-cyano-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide has a molecular weight of 534.66 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-cyano-1-[2-(N-(3-fluorophenyl)-4-methylsulfonylanilino)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 68843914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).