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

C30H30F6N4O — CID 75202629

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-1,3-oxazol-2-amine
SMILESCCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncco1
InChIInChI=1S/C30H30F6N4O/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/h5-6,9-16,20H,2-4,7-8,17-19H2,1H3
InChIKeyJWSROYCSADBROT-UHFFFAOYSA-N
MW576.59 g/mol
LogP8.48
Rot. Bonds9

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-1,3-oxazol-2-amine (PubChem CID 75202629) has the molecular formula C30H30F6N4O and a molecular weight of 576.59 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-1,3-oxazol-2-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-1,3-oxazol-2-amine
PubChem CID75202629
Molecular FormulaC30H30F6N4O
Molecular Weight576.59 g/mol
Exact Mass576.23
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-1,3-oxazol-2-amine
SMILESCCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncco1
InChIInChI=1S/C30H30F6N4O/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/h5-6,9-16,20H,2-4,7-8,17-19H2,1H3
InChIKeyJWSROYCSADBROT-UHFFFAOYSA-N
XLogP8.48
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.59
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-(3-morpholin-4-ylphenyl)quinazolin-4-yl]-1,3-oxazol-2-amine
CID 145954617
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-methyl-1,3-oxazol-2-amine
CID 11621285
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
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1,3-oxazol-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 58147460
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-(trifluoromethyl)-1,3-oxazol-2-amine
CID 58689772
1-methyl-N-(1,3-oxazol-2-yl)-2-oxo-6-[3-(trifluoromethyl)phenyl]-3H-pyrido[2,3-b]pyrazine-4-carboxamide
CID 68341014
1-methyl-N-(1,3-oxazol-2-yl)-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazine-4-carboxamide
CID 68341054
6-(2,4-difluorophenyl)-N-(1,3-oxazol-5-ylmethyl)-2-pyridin-3-ylquinazolin-4-amine
CID 71179859
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
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
N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)-1,3-oxazol-2-amine
CID 118097467
N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-methyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-2-amine
CID 118642680

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]-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]-1,3-oxazol-2-amine (CID 75202629) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-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]-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]-1,3-oxazol-2-amine is CCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncco1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-1,3-oxazol-2-amine?
The InChIKey is JWSROYCSADBROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F6N4O/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/h5-6,9-16,20H,2-4,7-8,17-19H2,1H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-1,3-oxazol-2-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-1,3-oxazol-2-amine has a molecular weight of 576.59 g/mol, XLogP of 8.48, 9 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]-1,3-oxazol-2-amine is sourced from PubChem (CID 75202629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).