1-[[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea

C29H32F4N4O2 — CID 163428283

About 1-[[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea

1-[[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea (PubChem CID 163428283) has the molecular formula C29H32F4N4O2 and a molecular weight of 544.59 g/mol. Its IUPAC name is 1-[[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-[[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea
• PubChem CID: 163428283
• Molecular Formula: C29H32F4N4O2
• Molecular Weight: 544.59 g/mol
• Exact Mass: 544.25
• IUPAC Name: 1-[[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea
• SMILES: N#Cc1cccc([C@]23CC[C@@H](CN(CCN4CC[C@H](O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)CC2C3)c1
• InChI: InChI=1S/C29H32F4N4O2/c30-26-5-4-23(14-25(26)29(31,32)33)35-27(39)37(11-10-36-9-7-24(38)18-36)17-20-6-8-28(15-22(28)13-20)21-3-1-2-19(12-21)16-34/h1-5,12,14,20,22,24,38H,6-11,13,15,17-18H2,(H,35,39)/t20-,22?,24+,28-/m1/s1
• InChIKey: AOJCQYKVOYWLRZ-XWSWPOJLSA-N
• XLogP: 5.37
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.59
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea?

The IUPAC name of 1-[[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea (CID 163428283) is 1-[[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea.

What is the SMILES notation for 1-[[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea?

The canonical SMILES for 1-[[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea is N#Cc1cccc([C@]23CC[C@@H](CN(CCN4CC[C@H](O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)CC2C3)c1.

What is the InChIKey of 1-[[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea?

The InChIKey is AOJCQYKVOYWLRZ-XWSWPOJLSA-N. The full InChI is InChI=1S/C29H32F4N4O2/c30-26-5-4-23(14-25(26)29(31,32)33)35-27(39)37(11-10-36-9-7-24(38)18-36)17-20-6-8-28(15-22(28)13-20)21-3-1-2-19(12-21)16-34/h1-5,12,14,20,22,24,38H,6-11,13,15,17-18H2,(H,35,39)/t20-,22?,24+,28-/m1/s1.

What are the key properties of 1-[[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea?

1-[[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea has a molecular weight of 544.59 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea is sourced from PubChem (CID 163428283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).