1-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea

C28H32F6N4O — CID 90365426

About 1-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea

1-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea (PubChem CID 90365426) has the molecular formula C28H32F6N4O and a molecular weight of 554.58 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea
• PubChem CID: 90365426
• Molecular Formula: C28H32F6N4O
• Molecular Weight: 554.58 g/mol
• Exact Mass: 554.25
• IUPAC Name: 1-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea
• SMILES: CCN(CC1CCCC1)c1nc2ccccc2cc1CN(CC1C=C(C(F)(F)F)C=C(C(F)(F)F)C1)C(N)=O
• InChI: InChI=1S/C28H32F6N4O/c1-2-37(15-18-7-3-4-8-18)25-21(13-20-9-5-6-10-24(20)36-25)17-38(26(35)39)16-19-11-22(27(29,30)31)14-23(12-19)28(32,33)34/h5-6,9-11,13-14,18-19H,2-4,7-8,12,15-17H2,1H3,(H2,35,39)
• InChIKey: MSZKWUFKTIKSIP-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 62.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.58
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea?

The IUPAC name of 1-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea (CID 90365426) is 1-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea.

What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea?

The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea is CCN(CC1CCCC1)c1nc2ccccc2cc1CN(CC1C=C(C(F)(F)F)C=C(C(F)(F)F)C1)C(N)=O.

What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea?

The InChIKey is MSZKWUFKTIKSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F6N4O/c1-2-37(15-18-7-3-4-8-18)25-21(13-20-9-5-6-10-24(20)36-25)17-38(26(35)39)16-19-11-22(27(29,30)31)14-23(12-19)28(32,33)34/h5-6,9-11,13-14,18-19H,2-4,7-8,12,15-17H2,1H3,(H2,35,39).

What are the key properties of 1-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea?

1-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea has a molecular weight of 554.58 g/mol, XLogP of 7.13, 8 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)cyclohexa-2,4-dien-1-yl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea is sourced from PubChem (CID 90365426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).