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

C29H31F6N3O2 — CID 11534252

IUPACmethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate
SMILESCCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C29H31F6N3O2/c1-3-37(16-19-8-4-5-9-19)26-22(14-21-10-6-7-11-25(21)36-26)18-38(27(39)40-2)17-20-12-23(28(30,31)32)15-24(13-20)29(33,34)35/h6-7,10-15,19H,3-5,8-9,16-18H2,1-2H3
InChIKeyFLLCZARJBRSAFA-UHFFFAOYSA-N
MW567.57 g/mol
LogP8.06
Rot. Bonds8

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

methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate (PubChem CID 11534252) has the molecular formula C29H31F6N3O2 and a molecular weight of 567.57 g/mol. Its IUPAC name is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate
PubChem CID11534252
Molecular FormulaC29H31F6N3O2
Molecular Weight567.57 g/mol
Exact Mass567.23
IUPAC Namemethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate
SMILESCCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C29H31F6N3O2/c1-3-37(16-19-8-4-5-9-19)26-22(14-21-10-6-7-11-25(21)36-26)18-38(27(39)40-2)17-20-12-23(28(30,31)32)15-24(13-20)29(33,34)35/h6-7,10-15,19H,3-5,8-9,16-18H2,1-2H3
InChIKeyFLLCZARJBRSAFA-UHFFFAOYSA-N
XLogP8.06
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.57
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate with MolForge

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Related Compounds

1-(3,6-Dimethyl-quinolin-2-yl)-3-(4-fluoro-benzyl)-imidazolidin-2-one
CID 648799
2-(1-Pyrrolidinyl)-3-[3-(trifluoromethyl)phenyl]quinoline
CID 3784173
3-(2-Morpholino-3-phenylquinolin-4-yl)oxazolidin-2-one
CID 24747782
4-[Acetyl-(3,5-bis-trifluoromethyl-benzyl)-amino]-2-ethyl-7-methyl-3,4-dihydro-2H-[1,8]naphthyridine-1-carboxylic acid isopropyl ester
CID 11541196
1-[[2-(4-Methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]-3-quinolin-2-ylurea
CID 71237093
CID 46891900
CID 46891900
CID 46891904
CID 46891904
CID 46926555
CID 46926555
Quinoline, 2-((3-(dimethylamino)propyl)methylamino)-4-phenyl-, monohydrochloride, monohydrate
CID 24845821
N,N,N'-trimethyl-N'-(4-phenylquinolin-2-yl)propane-1,3-diamine;hydrochloride
CID 13538536
N-benzyl-N-methyl-2-[3-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 24720107
N-benzyl-N-methylquinolin-2-amine
CID 85977478

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate?
The IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate (CID 11534252) is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate is CCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC.
What is the InChIKey of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate?
The InChIKey is FLLCZARJBRSAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F6N3O2/c1-3-37(16-19-8-4-5-9-19)26-22(14-21-10-6-7-11-25(21)36-26)18-38(27(39)40-2)17-20-12-23(28(30,31)32)15-24(13-20)29(33,34)35/h6-7,10-15,19H,3-5,8-9,16-18H2,1-2H3.
What are the key properties of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate?
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate has a molecular weight of 567.57 g/mol, XLogP of 8.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 11534252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).