1-[4-(3-cyanophenyl)cyclohexyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]urea

C33H39F4N5O2 — CID 59681225

About 1-[4-(3-cyanophenyl)cyclohexyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]urea

1-[4-(3-cyanophenyl)cyclohexyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]urea (PubChem CID 59681225) has the molecular formula C33H39F4N5O2 and a molecular weight of 613.70 g/mol. Its IUPAC name is 1-[4-(3-cyanophenyl)cyclohexyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-[4-(3-cyanophenyl)cyclohexyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]urea
• PubChem CID: 59681225
• Molecular Formula: C33H39F4N5O2
• Molecular Weight: 613.70 g/mol
• Exact Mass: 613.30
• IUPAC Name: 1-[4-(3-cyanophenyl)cyclohexyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]urea
• SMILES: N#Cc1cccc(C2CCC(N(CCN3CCCC(C(=O)N4CCCC4)C3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)CC2)c1
• InChI: InChI=1S/C33H39F4N5O2/c34-30-13-10-27(20-29(30)33(35,36)37)39-32(44)42(28-11-8-24(9-12-28)25-6-3-5-23(19-25)21-38)18-17-40-14-4-7-26(22-40)31(43)41-15-1-2-16-41/h3,5-6,10,13,19-20,24,26,28H,1-2,4,7-9,11-12,14-18,22H2,(H,39,44)
• InChIKey: IDRTUQHHRHQEKO-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 79.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.70
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-cyanophenyl)cyclohexyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]urea?

The IUPAC name of 1-[4-(3-cyanophenyl)cyclohexyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]urea (CID 59681225) is 1-[4-(3-cyanophenyl)cyclohexyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]urea.

What is the SMILES notation for 1-[4-(3-cyanophenyl)cyclohexyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]urea?

The canonical SMILES for 1-[4-(3-cyanophenyl)cyclohexyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]urea is N#Cc1cccc(C2CCC(N(CCN3CCCC(C(=O)N4CCCC4)C3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)CC2)c1.

What is the InChIKey of 1-[4-(3-cyanophenyl)cyclohexyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]urea?

The InChIKey is IDRTUQHHRHQEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F4N5O2/c34-30-13-10-27(20-29(30)33(35,36)37)39-32(44)42(28-11-8-24(9-12-28)25-6-3-5-23(19-25)21-38)18-17-40-14-4-7-26(22-40)31(43)41-15-1-2-16-41/h3,5-6,10,13,19-20,24,26,28H,1-2,4,7-9,11-12,14-18,22H2,(H,39,44).

What are the key properties of 1-[4-(3-cyanophenyl)cyclohexyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]urea?

1-[4-(3-cyanophenyl)cyclohexyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]urea has a molecular weight of 613.70 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-cyanophenyl)cyclohexyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]urea is sourced from PubChem (CID 59681225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).