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

C31H29F9N4O — CID 58689772

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-(trifluoromethyl)-1,3-oxazol-2-amine (PubChem CID 58689772) has the molecular formula C31H29F9N4O and a molecular weight of 644.58 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-(trifluoromethyl)-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-(trifluoromethyl)-1,3-oxazol-2-amine
• PubChem CID: 58689772
• Molecular Formula: C31H29F9N4O
• Molecular Weight: 644.58 g/mol
• Exact Mass: 644.22
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-(trifluoromethyl)-1,3-oxazol-2-amine
• SMILES: CCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc(C(F)(F)F)co1
• InChI: InChI=1S/C31H29F9N4O/c1-2-43(15-19-7-3-4-8-19)27-22(13-21-9-5-6-10-25(21)41-27)17-44(28-42-26(18-45-28)31(38,39)40)16-20-11-23(29(32,33)34)14-24(12-20)30(35,36)37/h5-6,9-14,18-19H,2-4,7-8,15-17H2,1H3
• InChIKey: MUCBOFBEAOALIF-UHFFFAOYSA-N
• XLogP: 9.50
• TPSA: 45.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.58
LogP ≤ 5	9.50
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-(trifluoromethyl)-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-(trifluoromethyl)-1,3-oxazol-2-amine (CID 58689772) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-1,3-oxazol-2-amine is CCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc(C(F)(F)F)co1.

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

The InChIKey is MUCBOFBEAOALIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F9N4O/c1-2-43(15-19-7-3-4-8-19)27-22(13-21-9-5-6-10-25(21)41-27)17-44(28-42-26(18-45-28)31(38,39)40)16-20-11-23(29(32,33)34)14-24(12-20)30(35,36)37/h5-6,9-14,18-19H,2-4,7-8,15-17H2,1H3.

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-(trifluoromethyl)-1,3-oxazol-2-amine has a molecular weight of 644.58 g/mol, XLogP of 9.50, 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-(trifluoromethyl)-1,3-oxazol-2-amine is sourced from PubChem (CID 58689772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).