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

C30H32F6N4O — CID 11699832

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]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]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 11699832) has the molecular formula C30H32F6N4O and a molecular weight of 578.60 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]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]-4,5-dihydro-1,3-oxazol-2-amine
• PubChem CID: 11699832
• Molecular Formula: C30H32F6N4O
• Molecular Weight: 578.60 g/mol
• Exact Mass: 578.25
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]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=NCCO1
• InChI: InChI=1S/C30H32F6N4O/c1-2-39(17-20-7-3-4-8-20)27-23(15-22-9-5-6-10-26(22)38-27)19-40(28-37-11-12-41-28)18-21-13-24(29(31,32)33)16-25(14-21)30(34,35)36/h5-6,9-10,13-16,20H,2-4,7-8,11-12,17-19H2,1H3
• InChIKey: USLSEQBDVKFJJT-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 40.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.60
LogP ≤ 5	7.68
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]-4,5-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]-4,5-dihydro-1,3-oxazol-2-amine (CID 11699832) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]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]-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]-4,5-dihydro-1,3-oxazol-2-amine is CCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1=NCCO1.

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

The InChIKey is USLSEQBDVKFJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F6N4O/c1-2-39(17-20-7-3-4-8-20)27-23(15-22-9-5-6-10-26(22)38-27)19-40(28-37-11-12-41-28)18-21-13-24(29(31,32)33)16-25(14-21)30(34,35)36/h5-6,9-10,13-16,20H,2-4,7-8,11-12,17-19H2,1H3.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]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]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 578.60 g/mol, XLogP of 7.68, 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]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 11699832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).