3-(3-chloro-4-fluorophenyl)-1-[(3S,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]urea

C31H36ClFN4OS — CID 10175124

About 3-(3-chloro-4-fluorophenyl)-1-[(3S,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]urea

3-(3-chloro-4-fluorophenyl)-1-[(3S,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]urea (PubChem CID 10175124) has the molecular formula C31H36ClFN4OS and a molecular weight of 567.17 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[(3S,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]urea.

Molecular Properties

• Compound Name: 3-(3-chloro-4-fluorophenyl)-1-[(3S,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]urea
• PubChem CID: 10175124
• Molecular Formula: C31H36ClFN4OS
• Molecular Weight: 567.17 g/mol
• Exact Mass: 566.23
• IUPAC Name: 3-(3-chloro-4-fluorophenyl)-1-[(3S,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]urea
• SMILES: N#Cc1cccc([C@]23CC[C@H](N(CC4CCN(C5CCSC5)CC4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
• InChI: InChI=1S/C31H36ClFN4OS/c32-28-16-25(4-5-29(28)33)35-30(38)37(19-21-7-11-36(12-8-21)27-9-13-39-20-27)26-6-10-31(17-24(31)15-26)23-3-1-2-22(14-23)18-34/h1-5,14,16,21,24,26-27H,6-13,15,17,19-20H2,(H,35,38)/t24?,26-,27?,31+/m0/s1
• InChIKey: CXFSKLFSWKVNKN-ICTLDINUSA-N
• XLogP: 6.91
• TPSA: 59.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.17
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(3S,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]urea?

The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(3S,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]urea (CID 10175124) is 3-(3-chloro-4-fluorophenyl)-1-[(3S,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]urea.

What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[(3S,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]urea?

The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[(3S,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]urea is N#Cc1cccc([C@]23CC[C@H](N(CC4CCN(C5CCSC5)CC4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1.

What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[(3S,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]urea?

The InChIKey is CXFSKLFSWKVNKN-ICTLDINUSA-N. The full InChI is InChI=1S/C31H36ClFN4OS/c32-28-16-25(4-5-29(28)33)35-30(38)37(19-21-7-11-36(12-8-21)27-9-13-39-20-27)26-6-10-31(17-24(31)15-26)23-3-1-2-22(14-23)18-34/h1-5,14,16,21,24,26-27H,6-13,15,17,19-20H2,(H,35,38)/t24?,26-,27?,31+/m0/s1.

What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[(3S,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]urea?

3-(3-chloro-4-fluorophenyl)-1-[(3S,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]urea has a molecular weight of 567.17 g/mol, XLogP of 6.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-4-fluorophenyl)-1-[(3S,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]urea is sourced from PubChem (CID 10175124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).