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

C31H32F6N4O — CID 118097467

IUPACN-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)-1,3-oxazol-2-amine
SMILESCCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)c1nc(C(F)(F)F)co1
InChIInChI=1S/C31H32F6N4O/c1-3-40(16-21-8-4-5-9-21)28-24(15-23-10-6-7-11-26(23)38-28)18-41(29-39-27(19-42-29)31(35,36)37)17-22-12-20(2)13-25(14-22)30(32,33)34/h6-7,10-15,19,21H,3-5,8-9,16-18H2,1-2H3
InChIKeyJFOFBEICHMRKDK-UHFFFAOYSA-N
MW590.61 g/mol
LogP8.79
Rot. Bonds9

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

N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)-1,3-oxazol-2-amine (PubChem CID 118097467) has the molecular formula C31H32F6N4O and a molecular weight of 590.61 g/mol. Its IUPAC name is N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)-1,3-oxazol-2-amine.

Molecular Properties

Compound NameN-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)-1,3-oxazol-2-amine
PubChem CID118097467
Molecular FormulaC31H32F6N4O
Molecular Weight590.61 g/mol
Exact Mass590.25
IUPAC NameN-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)-1,3-oxazol-2-amine
SMILESCCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)c1nc(C(F)(F)F)co1
InChIInChI=1S/C31H32F6N4O/c1-3-40(16-21-8-4-5-9-21)28-24(15-23-10-6-7-11-26(23)38-28)18-41(29-39-27(19-42-29)31(35,36)37)17-22-12-20(2)13-25(14-22)30(32,33)34/h6-7,10-15,19,21H,3-5,8-9,16-18H2,1-2H3
InChIKeyJFOFBEICHMRKDK-UHFFFAOYSA-N
XLogP8.79
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.61
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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]-4-(trifluoromethyl)-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]-4-(trifluoromethyl)-1,3-oxazol-2-amine (CID 118097467) is N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)-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]-4-(trifluoromethyl)-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]-4-(trifluoromethyl)-1,3-oxazol-2-amine is CCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)c1nc(C(F)(F)F)co1.
What is the InChIKey of N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)-1,3-oxazol-2-amine?
The InChIKey is JFOFBEICHMRKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F6N4O/c1-3-40(16-21-8-4-5-9-21)28-24(15-23-10-6-7-11-26(23)38-28)18-41(29-39-27(19-42-29)31(35,36)37)17-22-12-20(2)13-25(14-22)30(32,33)34/h6-7,10-15,19,21H,3-5,8-9,16-18H2,1-2H3.
What are the key properties of N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)-1,3-oxazol-2-amine?
N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)-1,3-oxazol-2-amine has a molecular weight of 590.61 g/mol, XLogP of 8.79, 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]-4-(trifluoromethyl)-1,3-oxazol-2-amine is sourced from PubChem (CID 118097467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).