N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-methyl-1,3-oxazol-2-amine

C31H32F6N4O — CID 11621285

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-methyl-1,3-oxazol-2-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-methyl-1,3-oxazol-2-amine (PubChem CID 11621285) has the molecular formula C31H32F6N4O and a molecular weight of 590.61 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-methyl-1,3-oxazol-2-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-methyl-1,3-oxazol-2-amine
• PubChem CID: 11621285
• Molecular Formula: C31H32F6N4O
• Molecular Weight: 590.61 g/mol
• Exact Mass: 590.25
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-methyl-1,3-oxazol-2-amine
• SMILES: CCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc(C)co1
• InChI: InChI=1S/C31H32F6N4O/c1-3-40(16-21-8-4-5-9-21)28-24(14-23-10-6-7-11-27(23)39-28)18-41(29-38-20(2)19-42-29)17-22-12-25(30(32,33)34)15-26(13-22)31(35,36)37/h6-7,10-15,19,21H,3-5,8-9,16-18H2,1-2H3
• InChIKey: GUOMATWHRCHEQV-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 45.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.61
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-methyl-1,3-oxazol-2-amine?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-methyl-1,3-oxazol-2-amine (CID 11621285) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-methyl-1,3-oxazol-2-amine.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-methyl-1,3-oxazol-2-amine?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-methyl-1,3-oxazol-2-amine is CCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc(C)co1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-methyl-1,3-oxazol-2-amine?

The InChIKey is GUOMATWHRCHEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F6N4O/c1-3-40(16-21-8-4-5-9-21)28-24(14-23-10-6-7-11-27(23)39-28)18-41(29-38-20(2)19-42-29)17-22-12-25(30(32,33)34)15-26(13-22)31(35,36)37/h6-7,10-15,19,21H,3-5,8-9,16-18H2,1-2H3.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-methyl-1,3-oxazol-2-amine?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-methyl-1,3-oxazol-2-amine has a molecular weight of 590.61 g/mol, XLogP of 8.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-methyl-1,3-oxazol-2-amine is sourced from PubChem (CID 11621285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).