1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(Z)-but-2-en-2-yl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea

C32H36F6N4O — CID 130282361

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(Z)-but-2-en-2-yl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(Z)-but-2-en-2-yl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea (PubChem CID 130282361) has the molecular formula C32H36F6N4O and a molecular weight of 606.66 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(Z)-but-2-en-2-yl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(Z)-but-2-en-2-yl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea
• PubChem CID: 130282361
• Molecular Formula: C32H36F6N4O
• Molecular Weight: 606.66 g/mol
• Exact Mass: 606.28
• IUPAC Name: 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(Z)-but-2-en-2-yl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea
• SMILES: C/C=C(/C)NC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N(CC)CC1CCCC1
• InChI: InChI=1S/C32H36F6N4O/c1-4-21(3)39-30(43)42(19-23-14-26(31(33,34)35)17-27(15-23)32(36,37)38)20-25-16-24-12-8-9-13-28(24)40-29(25)41(5-2)18-22-10-6-7-11-22/h4,8-9,12-17,22H,5-7,10-11,18-20H2,1-3H3,(H,39,43)/b21-4-
• InChIKey: NBXURHTYNLYROV-IGLQUIOVSA-N
• XLogP: 8.92
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.66
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(Z)-but-2-en-2-yl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea?

The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(Z)-but-2-en-2-yl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea (CID 130282361) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(Z)-but-2-en-2-yl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea.

What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(Z)-but-2-en-2-yl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea?

The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(Z)-but-2-en-2-yl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea is C/C=C(/C)NC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N(CC)CC1CCCC1.

What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(Z)-but-2-en-2-yl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea?

The InChIKey is NBXURHTYNLYROV-IGLQUIOVSA-N. The full InChI is InChI=1S/C32H36F6N4O/c1-4-21(3)39-30(43)42(19-23-14-26(31(33,34)35)17-27(15-23)32(36,37)38)20-25-16-24-12-8-9-13-28(24)40-29(25)41(5-2)18-22-10-6-7-11-22/h4,8-9,12-17,22H,5-7,10-11,18-20H2,1-3H3,(H,39,43)/b21-4-.

What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(Z)-but-2-en-2-yl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea?

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(Z)-but-2-en-2-yl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea has a molecular weight of 606.66 g/mol, XLogP of 8.92, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(Z)-but-2-en-2-yl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea is sourced from PubChem (CID 130282361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).