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

C31H30F8N4O — CID 90364849

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-(difluoromethyl)-1,3-oxazol-2-amine (PubChem CID 90364849) has the molecular formula C31H30F8N4O and a molecular weight of 626.59 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-(difluoromethyl)-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-(difluoromethyl)-1,3-oxazol-2-amine
• PubChem CID: 90364849
• Molecular Formula: C31H30F8N4O
• Molecular Weight: 626.59 g/mol
• Exact Mass: 626.23
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-(difluoromethyl)-1,3-oxazol-2-amine
• SMILES: CCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc(C(F)F)co1
• InChI: InChI=1S/C31H30F8N4O/c1-2-42(15-19-7-3-4-8-19)28-22(13-21-9-5-6-10-25(21)40-28)17-43(29-41-26(18-44-29)27(32)33)16-20-11-23(30(34,35)36)14-24(12-20)31(37,38)39/h5-6,9-14,18-19,27H,2-4,7-8,15-17H2,1H3
• InChIKey: UDEWTZAXYCJFSE-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 45.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.59
LogP ≤ 5	9.42
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-(difluoromethyl)-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-(difluoromethyl)-1,3-oxazol-2-amine (CID 90364849) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-1,3-oxazol-2-amine is CCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc(C(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-(difluoromethyl)-1,3-oxazol-2-amine?

The InChIKey is UDEWTZAXYCJFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F8N4O/c1-2-42(15-19-7-3-4-8-19)28-22(13-21-9-5-6-10-25(21)40-28)17-43(29-41-26(18-44-29)27(32)33)16-20-11-23(30(34,35)36)14-24(12-20)31(37,38)39/h5-6,9-14,18-19,27H,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-(difluoromethyl)-1,3-oxazol-2-amine?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-(difluoromethyl)-1,3-oxazol-2-amine has a molecular weight of 626.59 g/mol, XLogP of 9.42, 10 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-(difluoromethyl)-1,3-oxazol-2-amine is sourced from PubChem (CID 90364849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).