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

C29H30F6N4O — CID 59681155

About 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

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 (PubChem CID 59681155) has the molecular formula C29H30F6N4O and a molecular weight of 564.57 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 59681155
• Molecular Formula: C29H30F6N4O
• Molecular Weight: 564.57 g/mol
• Exact Mass: 564.23
• IUPAC Name: 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
• SMILES: N#Cc1cccc([C@]23CC[C@@H](N(CCN4CCC(F)(F)CC4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)CC2C3)c1
• InChI: InChI=1S/C29H30F6N4O/c30-25-5-4-22(16-24(25)29(33,34)35)37-26(40)39(13-12-38-10-8-28(31,32)9-11-38)23-6-7-27(17-21(27)15-23)20-3-1-2-19(14-20)18-36/h1-5,14,16,21,23H,6-13,15,17H2,(H,37,40)/t21?,23-,27-/m1/s1
• InChIKey: CVNNOLFJEZNCSY-OHUWNVLKSA-N
• XLogP: 6.79
• TPSA: 59.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.57
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is N#Cc1cccc([C@]23CC[C@@H](N(CCN4CCC(F)(F)CC4)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]-1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?

The InChIKey is CVNNOLFJEZNCSY-OHUWNVLKSA-N. The full InChI is InChI=1S/C29H30F6N4O/c30-25-5-4-22(16-24(25)29(33,34)35)37-26(40)39(13-12-38-10-8-28(31,32)9-11-38)23-6-7-27(17-21(27)15-23)20-3-1-2-19(14-20)18-36/h1-5,14,16,21,23H,6-13,15,17H2,(H,37,40)/t21?,23-,27-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 564.57 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 59681155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).