N-[3-[[(3aR,6aS)-1-[2-chloro-4-(5-fluoro-2-methoxyphenyl)benzoyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]amino]-3-oxopropyl]benzamide

C31H31ClFN3O4 — CID 171684740

IUPACN-[3-[[(3aR,6aS)-1-[2-chloro-4-(5-fluoro-2-methoxyphenyl)benzoyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]amino]-3-oxopropyl]benzamide
SMILESCOc1ccc(F)cc1-c1ccc(C(=O)N2CC[C@]3(NC(=O)CCNC(=O)c4ccccc4)CCC[C@H]23)c(Cl)c1
InChIInChI=1S/C31H31ClFN3O4/c1-40-26-12-10-22(33)19-24(26)21-9-11-23(25(32)18-21)30(39)36-17-15-31(14-5-8-27(31)36)35-28(37)13-16-34-29(38)20-6-3-2-4-7-20/h2-4,6-7,9-12,18-19,27H,5,8,13-17H2,1H3,(H,34,38)(H,35,37)/t27-,31+/m0/s1
InChIKeyZWNUDSWQWPSEHM-JTSJOTPCSA-N
MW564.06 g/mol
LogP5.23
Rot. Bonds8

About N-[3-[[(3aR,6aS)-1-[2-chloro-4-(5-fluoro-2-methoxyphenyl)benzoyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]amino]-3-oxopropyl]benzamide

N-[3-[[(3aR,6aS)-1-[2-chloro-4-(5-fluoro-2-methoxyphenyl)benzoyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]amino]-3-oxopropyl]benzamide (PubChem CID 171684740) has the molecular formula C31H31ClFN3O4 and a molecular weight of 564.06 g/mol. Its IUPAC name is N-[3-[[(3aR,6aS)-1-[2-chloro-4-(5-fluoro-2-methoxyphenyl)benzoyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound NameN-[3-[[(3aR,6aS)-1-[2-chloro-4-(5-fluoro-2-methoxyphenyl)benzoyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]amino]-3-oxopropyl]benzamide
PubChem CID171684740
Molecular FormulaC31H31ClFN3O4
Molecular Weight564.06 g/mol
Exact Mass563.20
IUPAC NameN-[3-[[(3aR,6aS)-1-[2-chloro-4-(5-fluoro-2-methoxyphenyl)benzoyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]amino]-3-oxopropyl]benzamide
SMILESCOc1ccc(F)cc1-c1ccc(C(=O)N2CC[C@]3(NC(=O)CCNC(=O)c4ccccc4)CCC[C@H]23)c(Cl)c1
InChIInChI=1S/C31H31ClFN3O4/c1-40-26-12-10-22(33)19-24(26)21-9-11-23(25(32)18-21)30(39)36-17-15-31(14-5-8-27(31)36)35-28(37)13-16-34-29(38)20-6-3-2-4-7-20/h2-4,6-7,9-12,18-19,27H,5,8,13-17H2,1H3,(H,34,38)(H,35,37)/t27-,31+/m0/s1
InChIKeyZWNUDSWQWPSEHM-JTSJOTPCSA-N
XLogP5.23
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.06
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-[[(3aR,6aS)-1-[2-chloro-4-(5-fluoro-2-methoxyphenyl)benzoyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]amino]-3-oxopropyl]benzamide with MolForge

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Related Compounds

N-(azetidin-3-ylmethyl)-2-chloro-4-(5-fluoro-2-methoxyphenyl)benzamide
CID 172894666
N-[(3aR,6aS)-1-(2-fluoro-3,5-dimethoxybenzoyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 171684044
N-[2-[(3-chlorobenzoyl)amino]ethyl]-3-(5-fluoro-2-methoxyphenyl)benzamide
CID 134800977
N-[(3aR,6aS)-1-[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-4,5-dimethoxy-2-methylbenzamide
CID 171684678
N-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]benzamide
CID 8763306
N'-[(3aR,6aS)-1-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-N-(2,6-dimethylphenyl)oxamide
CID 171683755
N-benzyl-1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]piperidine-2-carboxamide
CID 134801433
N-[3-[2-(2-methoxyphenyl)ethylamino]-3-oxopropyl]benzamide
CID 17427984
4-(5-fluoro-2-methoxyphenyl)-N-[[(3S)-3-hydroxypiperidin-3-yl]methyl]benzamide
CID 126432956
(2R)-N-(3-benzamidopropyl)-1-(2,4-dimethoxybenzoyl)pyrrolidine-2-carboxamide
CID 42878811
N-[2-[4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]benzamide
CID 4679828
2-(3-chloro-4-methoxyphenyl)-5-fluorobenzoic acid
CID 53211241

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3aR,6aS)-1-[2-chloro-4-(5-fluoro-2-methoxyphenyl)benzoyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]amino]-3-oxopropyl]benzamide?
The IUPAC name of N-[3-[[(3aR,6aS)-1-[2-chloro-4-(5-fluoro-2-methoxyphenyl)benzoyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]amino]-3-oxopropyl]benzamide (CID 171684740) is N-[3-[[(3aR,6aS)-1-[2-chloro-4-(5-fluoro-2-methoxyphenyl)benzoyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]amino]-3-oxopropyl]benzamide.
What is the SMILES notation for N-[3-[[(3aR,6aS)-1-[2-chloro-4-(5-fluoro-2-methoxyphenyl)benzoyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]amino]-3-oxopropyl]benzamide?
The canonical SMILES for N-[3-[[(3aR,6aS)-1-[2-chloro-4-(5-fluoro-2-methoxyphenyl)benzoyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]amino]-3-oxopropyl]benzamide is COc1ccc(F)cc1-c1ccc(C(=O)N2CC[C@]3(NC(=O)CCNC(=O)c4ccccc4)CCC[C@H]23)c(Cl)c1.
What is the InChIKey of N-[3-[[(3aR,6aS)-1-[2-chloro-4-(5-fluoro-2-methoxyphenyl)benzoyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]amino]-3-oxopropyl]benzamide?
The InChIKey is ZWNUDSWQWPSEHM-JTSJOTPCSA-N. The full InChI is InChI=1S/C31H31ClFN3O4/c1-40-26-12-10-22(33)19-24(26)21-9-11-23(25(32)18-21)30(39)36-17-15-31(14-5-8-27(31)36)35-28(37)13-16-34-29(38)20-6-3-2-4-7-20/h2-4,6-7,9-12,18-19,27H,5,8,13-17H2,1H3,(H,34,38)(H,35,37)/t27-,31+/m0/s1.
What are the key properties of N-[3-[[(3aR,6aS)-1-[2-chloro-4-(5-fluoro-2-methoxyphenyl)benzoyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]amino]-3-oxopropyl]benzamide?
N-[3-[[(3aR,6aS)-1-[2-chloro-4-(5-fluoro-2-methoxyphenyl)benzoyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]amino]-3-oxopropyl]benzamide has a molecular weight of 564.06 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3aR,6aS)-1-[2-chloro-4-(5-fluoro-2-methoxyphenyl)benzoyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 171684740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).