N-[3-[(1S,4R)-4-[(3-chloro-4-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-1-bicyclo[4.1.0]heptanyl]phenyl]acetamide

C28H34ClFN4O2 — CID 59681180

IUPACN-[3-[(1S,4R)-4-[(3-chloro-4-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-1-bicyclo[4.1.0]heptanyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc([C@]23CC[C@@H](N(CCN4CCCC4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
InChIInChI=1S/C28H34ClFN4O2/c1-19(35)31-22-6-4-5-20(15-22)28-10-9-24(16-21(28)18-28)34(14-13-33-11-2-3-12-33)27(36)32-23-7-8-26(30)25(29)17-23/h4-8,15,17,21,24H,2-3,9-14,16,18H2,1H3,(H,31,35)(H,32,36)/t21?,24-,28-/m1/s1
InChIKeyMXIVYVHPSZQLPS-UOOTYMSZSA-N
MW513.06 g/mol
LogP5.88
Rot. Bonds7

About N-[3-[(1S,4R)-4-[(3-chloro-4-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-1-bicyclo[4.1.0]heptanyl]phenyl]acetamide

N-[3-[(1S,4R)-4-[(3-chloro-4-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-1-bicyclo[4.1.0]heptanyl]phenyl]acetamide (PubChem CID 59681180) has the molecular formula C28H34ClFN4O2 and a molecular weight of 513.06 g/mol. Its IUPAC name is N-[3-[(1S,4R)-4-[(3-chloro-4-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-1-bicyclo[4.1.0]heptanyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(1S,4R)-4-[(3-chloro-4-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-1-bicyclo[4.1.0]heptanyl]phenyl]acetamide
PubChem CID59681180
Molecular FormulaC28H34ClFN4O2
Molecular Weight513.06 g/mol
Exact Mass512.24
IUPAC NameN-[3-[(1S,4R)-4-[(3-chloro-4-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-1-bicyclo[4.1.0]heptanyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc([C@]23CC[C@@H](N(CCN4CCCC4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
InChIInChI=1S/C28H34ClFN4O2/c1-19(35)31-22-6-4-5-20(15-22)28-10-9-24(16-21(28)18-28)34(14-13-33-11-2-3-12-33)27(36)32-23-7-8-26(30)25(29)17-23/h4-8,15,17,21,24H,2-3,9-14,16,18H2,1H3,(H,31,35)(H,32,36)/t21?,24-,28-/m1/s1
InChIKeyMXIVYVHPSZQLPS-UOOTYMSZSA-N
XLogP5.88
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.06
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[3-[(1S,4R)-4-[(3-chloro-4-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-1-bicyclo[4.1.0]heptanyl]phenyl]acetamide with MolForge

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Related Compounds

1-[(3R,6S)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-chloro-4-fluorophenyl)-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea
CID 89246695
CID 59681144
CID 59681144
2-[[(3R)-6-(3-acetamidophenyl)-3-bicyclo[4.1.0]heptanyl]methyl]-N-(3-chloro-4-fluorophenyl)-4-pyrrolidin-1-ylbutanamide
CID 142251103
1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 72647165
3-(3-chloro-4-fluorophenyl)-1-[(6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(3-methoxypyrrolidin-1-yl)ethyl]urea
CID 142251173
3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]urea
CID 152854951
3-(3-chloro-4-fluorophenyl)-1-[2-[di(propan-2-yl)amino]ethyl]-1-[(6S)-6-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]urea
CID 52941272
N-[1-[2-[[(3S,6R)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-[(3,4-difluorophenyl)carbamoyl]amino]ethyl]pyrrolidin-3-yl]acetamide
CID 89246692
1-[(3R,6R)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3,4-dichlorophenyl)-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea
CID 89246805
3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[1-hydroxypropan-2-yl(propan-2-yl)amino]ethyl]urea
CID 59681069
1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 59681155
1-[2-(3-aminopyrrolidin-1-yl)ethyl]-3-(4-chloro-3-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]urea
CID 59681327

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,4R)-4-[(3-chloro-4-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-1-bicyclo[4.1.0]heptanyl]phenyl]acetamide?
The IUPAC name of N-[3-[(1S,4R)-4-[(3-chloro-4-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-1-bicyclo[4.1.0]heptanyl]phenyl]acetamide (CID 59681180) is N-[3-[(1S,4R)-4-[(3-chloro-4-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-1-bicyclo[4.1.0]heptanyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[(1S,4R)-4-[(3-chloro-4-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-1-bicyclo[4.1.0]heptanyl]phenyl]acetamide?
The canonical SMILES for N-[3-[(1S,4R)-4-[(3-chloro-4-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-1-bicyclo[4.1.0]heptanyl]phenyl]acetamide is CC(=O)Nc1cccc([C@]23CC[C@@H](N(CCN4CCCC4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1.
What is the InChIKey of N-[3-[(1S,4R)-4-[(3-chloro-4-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-1-bicyclo[4.1.0]heptanyl]phenyl]acetamide?
The InChIKey is MXIVYVHPSZQLPS-UOOTYMSZSA-N. The full InChI is InChI=1S/C28H34ClFN4O2/c1-19(35)31-22-6-4-5-20(15-22)28-10-9-24(16-21(28)18-28)34(14-13-33-11-2-3-12-33)27(36)32-23-7-8-26(30)25(29)17-23/h4-8,15,17,21,24H,2-3,9-14,16,18H2,1H3,(H,31,35)(H,32,36)/t21?,24-,28-/m1/s1.
What are the key properties of N-[3-[(1S,4R)-4-[(3-chloro-4-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-1-bicyclo[4.1.0]heptanyl]phenyl]acetamide?
N-[3-[(1S,4R)-4-[(3-chloro-4-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-1-bicyclo[4.1.0]heptanyl]phenyl]acetamide has a molecular weight of 513.06 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S,4R)-4-[(3-chloro-4-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-1-bicyclo[4.1.0]heptanyl]phenyl]acetamide is sourced from PubChem (CID 59681180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).