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

C31H29F9N4O — CID 87871064

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

N-[[2-(1-amino-3-cyclopentylpropan-2-yl)quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)-1,3-oxazol-2-amine (PubChem CID 87871064) has the molecular formula C31H29F9N4O and a molecular weight of 644.58 g/mol. Its IUPAC name is N-[[2-(1-amino-3-cyclopentylpropan-2-yl)quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)-1,3-oxazol-2-amine.

Molecular Properties

• Compound Name: N-[[2-(1-amino-3-cyclopentylpropan-2-yl)quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)-1,3-oxazol-2-amine
• PubChem CID: 87871064
• Molecular Formula: C31H29F9N4O
• Molecular Weight: 644.58 g/mol
• Exact Mass: 644.22
• IUPAC Name: N-[[2-(1-amino-3-cyclopentylpropan-2-yl)quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)-1,3-oxazol-2-amine
• SMILES: NCC(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc(C(F)(F)F)co1
• InChI: InChI=1S/C31H29F9N4O/c32-29(33,34)23-10-19(11-24(13-23)30(35,36)37)15-44(28-43-26(17-45-28)31(38,39)40)16-22-12-20-7-3-4-8-25(20)42-27(22)21(14-41)9-18-5-1-2-6-18/h3-4,7-8,10-13,17-18,21H,1-2,5-6,9,14-16,41H2
• InChIKey: IJXOTTZFFPALFM-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 68.18 Ų
• H-Bond Donors: 1
• 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	9.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[[2-(1-amino-3-cyclopentylpropan-2-yl)quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)-1,3-oxazol-2-amine (CID 87871064) is N-[[2-(1-amino-3-cyclopentylpropan-2-yl)quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)-1,3-oxazol-2-amine.

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

The canonical SMILES for N-[[2-(1-amino-3-cyclopentylpropan-2-yl)quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)-1,3-oxazol-2-amine is NCC(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-[[2-(1-amino-3-cyclopentylpropan-2-yl)quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)-1,3-oxazol-2-amine?

The InChIKey is IJXOTTZFFPALFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F9N4O/c32-29(33,34)23-10-19(11-24(13-23)30(35,36)37)15-44(28-43-26(17-45-28)31(38,39)40)16-22-12-20-7-3-4-8-25(20)42-27(22)21(14-41)9-18-5-1-2-6-18/h3-4,7-8,10-13,17-18,21H,1-2,5-6,9,14-16,41H2.

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

N-[[2-(1-amino-3-cyclopentylpropan-2-yl)quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)-1,3-oxazol-2-amine has a molecular weight of 644.58 g/mol, XLogP of 9.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(1-amino-3-cyclopentylpropan-2-yl)quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)-1,3-oxazol-2-amine is sourced from PubChem (CID 87871064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).