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

C31H34F6N4O — CID 58689745

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-5-methyl-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 58689745) has the molecular formula C31H34F6N4O and a molecular weight of 592.63 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-5-methyl-4,5-dihydro-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]-5-methyl-4,5-dihydro-1,3-oxazol-2-amine
• PubChem CID: 58689745
• Molecular Formula: C31H34F6N4O
• Molecular Weight: 592.63 g/mol
• Exact Mass: 592.26
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-5-methyl-4,5-dihydro-1,3-oxazol-2-amine
• SMILES: CCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1=NCC(C)O1
• InChI: InChI=1S/C31H34F6N4O/c1-3-40(17-21-8-4-5-9-21)28-24(14-23-10-6-7-11-27(23)39-28)19-41(29-38-16-20(2)42-29)18-22-12-25(30(32,33)34)15-26(13-22)31(35,36)37/h6-7,10-15,20-21H,3-5,8-9,16-19H2,1-2H3
• InChIKey: YETRNBGTZRKTPG-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 40.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.63
LogP ≤ 5	8.07
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]-5-methyl-4,5-dihydro-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]-5-methyl-4,5-dihydro-1,3-oxazol-2-amine (CID 58689745) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-5-methyl-4,5-dihydro-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]-5-methyl-4,5-dihydro-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]-5-methyl-4,5-dihydro-1,3-oxazol-2-amine is CCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1=NCC(C)O1.

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

The InChIKey is YETRNBGTZRKTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F6N4O/c1-3-40(17-21-8-4-5-9-21)28-24(14-23-10-6-7-11-27(23)39-28)19-41(29-38-16-20(2)42-29)18-22-12-25(30(32,33)34)15-26(13-22)31(35,36)37/h6-7,10-15,20-21H,3-5,8-9,16-19H2,1-2H3.

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-5-methyl-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 592.63 g/mol, XLogP of 8.07, 8 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]-5-methyl-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 58689745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).