1-[4-(3-cyanophenyl)phenyl]-1-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea

C31H30F4N4O — CID 59037234

About 1-[4-(3-cyanophenyl)phenyl]-1-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea

1-[4-(3-cyanophenyl)phenyl]-1-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (PubChem CID 59037234) has the molecular formula C31H30F4N4O and a molecular weight of 550.60 g/mol. Its IUPAC name is 1-[4-(3-cyanophenyl)phenyl]-1-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(3-cyanophenyl)phenyl]-1-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 59037234
• Molecular Formula: C31H30F4N4O
• Molecular Weight: 550.60 g/mol
• Exact Mass: 550.24
• IUPAC Name: 1-[4-(3-cyanophenyl)phenyl]-1-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
• SMILES: N#Cc1cccc(-c2ccc(N(CC3CCN(CC4CC4)CC3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)c1
• InChI: InChI=1S/C31H30F4N4O/c32-29-11-8-26(17-28(29)31(33,34)35)37-30(40)39(20-22-12-14-38(15-13-22)19-21-4-5-21)27-9-6-24(7-10-27)25-3-1-2-23(16-25)18-36/h1-3,6-11,16-17,21-22H,4-5,12-15,19-20H2,(H,37,40)
• InChIKey: PAQNJHJQUFHSFO-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 59.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.60
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-cyanophenyl)phenyl]-1-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-(3-cyanophenyl)phenyl]-1-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (CID 59037234) is 1-[4-(3-cyanophenyl)phenyl]-1-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-(3-cyanophenyl)phenyl]-1-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-(3-cyanophenyl)phenyl]-1-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is N#Cc1cccc(-c2ccc(N(CC3CCN(CC4CC4)CC3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)c1.

What is the InChIKey of 1-[4-(3-cyanophenyl)phenyl]-1-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?

The InChIKey is PAQNJHJQUFHSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N4O/c32-29-11-8-26(17-28(29)31(33,34)35)37-30(40)39(20-22-12-14-38(15-13-22)19-21-4-5-21)27-9-6-24(7-10-27)25-3-1-2-23(16-25)18-36/h1-3,6-11,16-17,21-22H,4-5,12-15,19-20H2,(H,37,40).

What are the key properties of 1-[4-(3-cyanophenyl)phenyl]-1-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?

1-[4-(3-cyanophenyl)phenyl]-1-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 550.60 g/mol, XLogP of 7.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-cyanophenyl)phenyl]-1-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 59037234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).