N-[4-(2-cyano-4-pyrrol-1-ylanilino)phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide

C29H27N5O2 — CID 141334534

IUPACN-[4-(2-cyano-4-pyrrol-1-ylanilino)phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide
SMILESN#Cc1cc(-n2cccc2)ccc1Nc1ccc(NC(=O)c2ccc(N3CCC(O)CC3)cc2)cc1
InChIInChI=1S/C29H27N5O2/c30-20-22-19-26(33-15-1-2-16-33)11-12-28(22)31-23-5-7-24(8-6-23)32-29(36)21-3-9-25(10-4-21)34-17-13-27(35)14-18-34/h1-12,15-16,19,27,31,35H,13-14,17-18H2,(H,32,36)
InChIKeyVURHGUCDQSBRHF-UHFFFAOYSA-N
MW477.57 g/mol
LogP5.31
Rot. Bonds6

About N-[4-(2-cyano-4-pyrrol-1-ylanilino)phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide

N-[4-(2-cyano-4-pyrrol-1-ylanilino)phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide (PubChem CID 141334534) has the molecular formula C29H27N5O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is N-[4-(2-cyano-4-pyrrol-1-ylanilino)phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide.

Molecular Properties

Compound NameN-[4-(2-cyano-4-pyrrol-1-ylanilino)phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide
PubChem CID141334534
Molecular FormulaC29H27N5O2
Molecular Weight477.57 g/mol
Exact Mass477.22
IUPAC NameN-[4-(2-cyano-4-pyrrol-1-ylanilino)phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide
SMILESN#Cc1cc(-n2cccc2)ccc1Nc1ccc(NC(=O)c2ccc(N3CCC(O)CC3)cc2)cc1
InChIInChI=1S/C29H27N5O2/c30-20-22-19-26(33-15-1-2-16-33)11-12-28(22)31-23-5-7-24(8-6-23)32-29(36)21-3-9-25(10-4-21)34-17-13-27(35)14-18-34/h1-12,15-16,19,27,31,35H,13-14,17-18H2,(H,32,36)
InChIKeyVURHGUCDQSBRHF-UHFFFAOYSA-N
XLogP5.31
TPSA93.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-cyano-4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1H-pyrrole-3-carboxamide
CID 67113334
N-[4-[2-cyano-4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1-methylpyrrole-2-carboxamide
CID 67113193
N-[3-cyano-4-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1-methylpyrrole-3-carboxamide
CID 67113155
N-[4-[2-chloro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide
CID 67114493
N-[4-(4-amino-2-fluoroanilino)phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide
CID 67112608
N-[4-(4-aminoanilino)phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide
CID 67112995
N-(4-chlorophenyl)-4-(4-hydroxypiperidin-1-yl)benzamide
CID 111331512
N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-3-carboxamide
CID 67114265
N-[3-chloro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-indole-5-carboxamide
CID 67113306
N-[3-fluoro-4-[2-fluoro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-3-carboxamide
CID 67112864
N-(4-cyanophenyl)-4-pyrrol-1-ylbenzamide
CID 26643465
N-[3-fluoro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1,5-dimethylpyrrole-2-carboxamide
CID 67113275

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyano-4-pyrrol-1-ylanilino)phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide?
The IUPAC name of N-[4-(2-cyano-4-pyrrol-1-ylanilino)phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide (CID 141334534) is N-[4-(2-cyano-4-pyrrol-1-ylanilino)phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide.
What is the SMILES notation for N-[4-(2-cyano-4-pyrrol-1-ylanilino)phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide?
The canonical SMILES for N-[4-(2-cyano-4-pyrrol-1-ylanilino)phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide is N#Cc1cc(-n2cccc2)ccc1Nc1ccc(NC(=O)c2ccc(N3CCC(O)CC3)cc2)cc1.
What is the InChIKey of N-[4-(2-cyano-4-pyrrol-1-ylanilino)phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide?
The InChIKey is VURHGUCDQSBRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2/c30-20-22-19-26(33-15-1-2-16-33)11-12-28(22)31-23-5-7-24(8-6-23)32-29(36)21-3-9-25(10-4-21)34-17-13-27(35)14-18-34/h1-12,15-16,19,27,31,35H,13-14,17-18H2,(H,32,36).
What are the key properties of N-[4-(2-cyano-4-pyrrol-1-ylanilino)phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide?
N-[4-(2-cyano-4-pyrrol-1-ylanilino)phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide has a molecular weight of 477.57 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyano-4-pyrrol-1-ylanilino)phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide is sourced from PubChem (CID 141334534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).