2-cyclohexyl-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide

C20H27F3N2O3 — CID 112838363

IUPAC2-cyclohexyl-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCCC2C2CCCCC2)cc1OCC(F)(F)F
InChIInChI=1S/C20H27F3N2O3/c1-27-17-10-9-15(12-18(17)28-13-20(21,22)23)24-19(26)25-11-5-8-16(25)14-6-3-2-4-7-14/h9-10,12,14,16H,2-8,11,13H2,1H3,(H,24,26)
InChIKeyOZHLHIHXLSYQAL-UHFFFAOYSA-N
MW400.44 g/mol
LogP5.21
Rot. Bonds5

About 2-cyclohexyl-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide

2-cyclohexyl-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide (PubChem CID 112838363) has the molecular formula C20H27F3N2O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-cyclohexyl-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide
PubChem CID112838363
Molecular FormulaC20H27F3N2O3
Molecular Weight400.44 g/mol
Exact Mass400.20
IUPAC Name2-cyclohexyl-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCCC2C2CCCCC2)cc1OCC(F)(F)F
InChIInChI=1S/C20H27F3N2O3/c1-27-17-10-9-15(12-18(17)28-13-20(21,22)23)24-19(26)25-11-5-8-16(25)14-6-3-2-4-7-14/h9-10,12,14,16H,2-8,11,13H2,1H3,(H,24,26)
InChIKeyOZHLHIHXLSYQAL-UHFFFAOYSA-N
XLogP5.21
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.44
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cycloheptyl-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 112825817
(2S)-N-(3,4-dimethoxyphenyl)-2-methylpiperidine-1-carboxamide
CID 1474768
N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]piperidine-4-carboxamide
CID 119286140
3-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]cyclohexane-1-carboxamide
CID 119717609
2-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-2-methylpropanamide
CID 119286134
(4-methoxyphenyl) N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]carbamate
CID 58707724
N-[4-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-fluorobenzamide
CID 142925292
1-(1-benzylpiperidin-4-yl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 112825822
1-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119717596
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200513
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200516
(2R)-N-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 51856174

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of 2-cyclohexyl-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide (CID 112838363) is 2-cyclohexyl-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-cyclohexyl-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 2-cyclohexyl-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide is COc1ccc(NC(=O)N2CCCC2C2CCCCC2)cc1OCC(F)(F)F.
What is the InChIKey of 2-cyclohexyl-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is OZHLHIHXLSYQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O3/c1-27-17-10-9-15(12-18(17)28-13-20(21,22)23)24-19(26)25-11-5-8-16(25)14-6-3-2-4-7-14/h9-10,12,14,16H,2-8,11,13H2,1H3,(H,24,26).
What are the key properties of 2-cyclohexyl-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide?
2-cyclohexyl-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 112838363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).