N-[4-[2-chloro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide

C36H38ClN5O4 — CID 67114493

IUPACN-[4-[2-chloro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide
SMILESO=C(Nc1ccc(Nc2ccc(NC(=O)c3ccc(N4CCC(O)CC4)cc3)cc2Cl)cc1)c1ccc(N2CCC(O)CC2)cc1
InChIInChI=1S/C36H38ClN5O4/c37-33-23-28(40-36(46)25-3-12-30(13-4-25)42-21-17-32(44)18-22-42)9-14-34(33)38-26-5-7-27(8-6-26)39-35(45)24-1-10-29(11-2-24)41-19-15-31(43)16-20-41/h1-14,23,31-32,38,43-44H,15-22H2,(H,39,45)(H,40,46)
InChIKeyQCPVOVXFSOGABY-UHFFFAOYSA-N
MW640.18 g/mol
LogP6.51
Rot. Bonds8

About N-[4-[2-chloro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide

N-[4-[2-chloro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide (PubChem CID 67114493) has the molecular formula C36H38ClN5O4 and a molecular weight of 640.18 g/mol. Its IUPAC name is N-[4-[2-chloro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide.

Molecular Properties

Compound NameN-[4-[2-chloro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide
PubChem CID67114493
Molecular FormulaC36H38ClN5O4
Molecular Weight640.18 g/mol
Exact Mass639.26
IUPAC NameN-[4-[2-chloro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide
SMILESO=C(Nc1ccc(Nc2ccc(NC(=O)c3ccc(N4CCC(O)CC4)cc3)cc2Cl)cc1)c1ccc(N2CCC(O)CC2)cc1
InChIInChI=1S/C36H38ClN5O4/c37-33-23-28(40-36(46)25-3-12-30(13-4-25)42-21-17-32(44)18-22-42)9-14-34(33)38-26-5-7-27(8-6-26)39-35(45)24-1-10-29(11-2-24)41-19-15-31(43)16-20-41/h1-14,23,31-32,38,43-44H,15-22H2,(H,39,45)(H,40,46)
InChIKeyQCPVOVXFSOGABY-UHFFFAOYSA-N
XLogP6.51
TPSA117.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.18
LogP ≤ 56.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-chloro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-indole-5-carboxamide
CID 67113306
N-(4-chlorophenyl)-4-(4-hydroxypiperidin-1-yl)benzamide
CID 111331512
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-[3-fluoro-4-[2-fluoro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-3-carboxamide
CID 67112864
N-[4-(2-cyano-4-pyrrol-1-ylanilino)phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide
CID 141334534
N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-3-carboxamide
CID 67114265
N-[3-fluoro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1,5-dimethylpyrrole-2-carboxamide
CID 67113275
N-[3-fluoro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-2,4-dimethyl-1,3-dihydropyrrole-2-carboxamide
CID 154283380
N-[4-[2-fluoro-4-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoyl]amino]anilino]phenyl]-1-methylpyrrole-3-carboxamide
CID 67687656
N-[4-[2-cyano-4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1H-pyrrole-3-carboxamide
CID 67113334
N-[3-cyano-4-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1-methylpyrrole-3-carboxamide
CID 67113155

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-chloro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide?
The IUPAC name of N-[4-[2-chloro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide (CID 67114493) is N-[4-[2-chloro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide.
What is the SMILES notation for N-[4-[2-chloro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide?
The canonical SMILES for N-[4-[2-chloro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide is O=C(Nc1ccc(Nc2ccc(NC(=O)c3ccc(N4CCC(O)CC4)cc3)cc2Cl)cc1)c1ccc(N2CCC(O)CC2)cc1.
What is the InChIKey of N-[4-[2-chloro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide?
The InChIKey is QCPVOVXFSOGABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClN5O4/c37-33-23-28(40-36(46)25-3-12-30(13-4-25)42-21-17-32(44)18-22-42)9-14-34(33)38-26-5-7-27(8-6-26)39-35(45)24-1-10-29(11-2-24)41-19-15-31(43)16-20-41/h1-14,23,31-32,38,43-44H,15-22H2,(H,39,45)(H,40,46).
What are the key properties of N-[4-[2-chloro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide?
N-[4-[2-chloro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide has a molecular weight of 640.18 g/mol, XLogP of 6.51, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-chloro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide is sourced from PubChem (CID 67114493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).