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

C31H35F3N4O — CID 118642680

IUPACN-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-methyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-2-amine
SMILESCCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)c1nc(C)co1
InChIInChI=1S/C31H35F3N4O/c1-4-37(17-23-9-5-6-10-23)29-26(16-25-11-7-8-12-28(25)36-29)19-38(30-35-22(3)20-39-30)18-24-13-21(2)14-27(15-24)31(32,33)34/h7-8,11-16,20,23H,4-6,9-10,17-19H2,1-3H3
InChIKeyICQZSQMPSWTWND-UHFFFAOYSA-N
MW536.64 g/mol
LogP8.08
Rot. Bonds9

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

N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-methyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-2-amine (PubChem CID 118642680) has the molecular formula C31H35F3N4O and a molecular weight of 536.64 g/mol. Its IUPAC name is N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-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]-4-methyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-2-amine
PubChem CID118642680
Molecular FormulaC31H35F3N4O
Molecular Weight536.64 g/mol
Exact Mass536.28
IUPAC NameN-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-methyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-2-amine
SMILESCCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)c1nc(C)co1
InChIInChI=1S/C31H35F3N4O/c1-4-37(17-23-9-5-6-10-23)29-26(16-25-11-7-8-12-28(25)36-29)19-38(30-35-22(3)20-39-30)18-24-13-21(2)14-27(15-24)31(32,33)34/h7-8,11-16,20,23H,4-6,9-10,17-19H2,1-3H3
InChIKeyICQZSQMPSWTWND-UHFFFAOYSA-N
XLogP8.08
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 58.08
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]-4-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]-4-methyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-2-amine (CID 118642680) is N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-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]-4-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]-4-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)c1nc(C)co1.
What is the InChIKey of N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-methyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-2-amine?
The InChIKey is ICQZSQMPSWTWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N4O/c1-4-37(17-23-9-5-6-10-23)29-26(16-25-11-7-8-12-28(25)36-29)19-38(30-35-22(3)20-39-30)18-24-13-21(2)14-27(15-24)31(32,33)34/h7-8,11-16,20,23H,4-6,9-10,17-19H2,1-3H3.
What are the key properties of N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-methyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-2-amine?
N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-methyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-2-amine has a molecular weight of 536.64 g/mol, XLogP of 8.08, 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]-4-methyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-2-amine is sourced from PubChem (CID 118642680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).