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

C31H32F6N4O — CID 57444399

About N-[[2-(1-amino-3-cyclopentylpropan-2-yl)quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methyl-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-methyl-1,3-oxazol-2-amine (PubChem CID 57444399) has the molecular formula C31H32F6N4O and a molecular weight of 590.61 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-methyl-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-methyl-1,3-oxazol-2-amine
• PubChem CID: 57444399
• Molecular Formula: C31H32F6N4O
• Molecular Weight: 590.61 g/mol
• Exact Mass: 590.25
• IUPAC Name: N-[[2-(1-amino-3-cyclopentylpropan-2-yl)quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazol-2-amine
• SMILES: Cc1coc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc3ccccc3nc2C(CN)CC2CCCC2)n1
• InChI: InChI=1S/C31H32F6N4O/c1-19-18-42-29(39-19)41(16-21-11-25(30(32,33)34)14-26(12-21)31(35,36)37)17-24-13-22-8-4-5-9-27(22)40-28(24)23(15-38)10-20-6-2-3-7-20/h4-5,8-9,11-14,18,20,23H,2-3,6-7,10,15-17,38H2,1H3
• InChIKey: UGHVGEQJVAMXQC-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 68.18 Ų
• H-Bond Donors: 1
• 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	8.40
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-methyl-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-methyl-1,3-oxazol-2-amine (CID 57444399) is N-[[2-(1-amino-3-cyclopentylpropan-2-yl)quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methyl-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-methyl-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-methyl-1,3-oxazol-2-amine is Cc1coc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc3ccccc3nc2C(CN)CC2CCCC2)n1.

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-methyl-1,3-oxazol-2-amine?

The InChIKey is UGHVGEQJVAMXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F6N4O/c1-19-18-42-29(39-19)41(16-21-11-25(30(32,33)34)14-26(12-21)31(35,36)37)17-24-13-22-8-4-5-9-27(22)40-28(24)23(15-38)10-20-6-2-3-7-20/h4-5,8-9,11-14,18,20,23H,2-3,6-7,10,15-17,38H2,1H3.

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-methyl-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-methyl-1,3-oxazol-2-amine has a molecular weight of 590.61 g/mol, XLogP of 8.40, 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-methyl-1,3-oxazol-2-amine is sourced from PubChem (CID 57444399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).