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

C30H33F3N4O — CID 118642754

IUPACN-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-2-amine
SMILESCCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)c1ncco1
InChIInChI=1S/C30H33F3N4O/c1-3-36(18-22-8-4-5-9-22)28-25(17-24-10-6-7-11-27(24)35-28)20-37(29-34-12-13-38-29)19-23-14-21(2)15-26(16-23)30(31,32)33/h6-7,10-17,22H,3-5,8-9,18-20H2,1-2H3
InChIKeyRQJALPQHFZBOLQ-UHFFFAOYSA-N
MW522.62 g/mol
LogP7.77
Rot. Bonds9

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

N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-2-amine (PubChem CID 118642754) has the molecular formula C30H33F3N4O and a molecular weight of 522.62 g/mol. Its IUPAC name is N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-2-amine.

Molecular Properties

Compound NameN-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-2-amine
PubChem CID118642754
Molecular FormulaC30H33F3N4O
Molecular Weight522.62 g/mol
Exact Mass522.26
IUPAC NameN-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-2-amine
SMILESCCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)c1ncco1
InChIInChI=1S/C30H33F3N4O/c1-3-36(18-22-8-4-5-9-22)28-25(17-24-10-6-7-11-27(24)35-28)20-37(29-34-12-13-38-29)19-23-14-21(2)15-26(16-23)30(31,32)33/h6-7,10-17,22H,3-5,8-9,18-20H2,1-2H3
InChIKeyRQJALPQHFZBOLQ-UHFFFAOYSA-N
XLogP7.77
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.62
LogP ≤ 57.77
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-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-1,3-oxazol-2-amine
CID 75202629
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

Frequently Asked Questions

What is the IUPAC name of N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-2-amine?
The IUPAC name of N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-2-amine (CID 118642754) is N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-2-amine.
What is the SMILES notation for N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-2-amine?
The canonical SMILES for N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-2-amine is CCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)c1ncco1.
What is the InChIKey of N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-2-amine?
The InChIKey is RQJALPQHFZBOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O/c1-3-36(18-22-8-4-5-9-22)28-25(17-24-10-6-7-11-27(24)35-28)20-37(29-34-12-13-38-29)19-23-14-21(2)15-26(16-23)30(31,32)33/h6-7,10-17,22H,3-5,8-9,18-20H2,1-2H3.
What are the key properties of N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-2-amine?
N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-2-amine has a molecular weight of 522.62 g/mol, XLogP of 7.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-2-amine is sourced from PubChem (CID 118642754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).