1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-[2-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxamide

C22H29F3N2O4 — CID 55533588

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-[2-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(CCN2CC(C(=O)NC3CCCCC3C(F)(F)F)CC2=O)cc1OC
InChIInChI=1S/C22H29F3N2O4/c1-30-18-8-7-14(11-19(18)31-2)9-10-27-13-15(12-20(27)28)21(29)26-17-6-4-3-5-16(17)22(23,24)25/h7-8,11,15-17H,3-6,9-10,12-13H2,1-2H3,(H,26,29)
InChIKeyCZGNRXOXQSWTEI-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.33
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-[2-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxamide

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-[2-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxamide (PubChem CID 55533588) has the molecular formula C22H29F3N2O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-[2-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-[2-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxamide
PubChem CID55533588
Molecular FormulaC22H29F3N2O4
Molecular Weight442.48 g/mol
Exact Mass442.21
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-[2-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(CCN2CC(C(=O)NC3CCCCC3C(F)(F)F)CC2=O)cc1OC
InChIInChI=1S/C22H29F3N2O4/c1-30-18-8-7-14(11-19(18)31-2)9-10-27-13-15(12-20(27)28)21(29)26-17-6-4-3-5-16(17)22(23,24)25/h7-8,11,15-17H,3-6,9-10,12-13H2,1-2H3,(H,26,29)
InChIKeyCZGNRXOXQSWTEI-UHFFFAOYSA-N
XLogP3.33
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51154053
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 93018556
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxamide
CID 78849388
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 4963915
N-[3-(aminomethyl)pentan-3-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 119571342
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 42990212
3-(3,4-dimethoxyphenyl)-N-[2-(trifluoromethyl)cyclohexyl]propanamide
CID 43046784
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-[(1-phenylcyclobutyl)methyl]pyrrolidine-3-carboxamide
CID 55518785
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51405841
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 24979390
(3R)-N-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 34279695
(3S)-N-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 34279688

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-[2-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-[2-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxamide (CID 55533588) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-[2-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-[2-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-[2-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxamide is COc1ccc(CCN2CC(C(=O)NC3CCCCC3C(F)(F)F)CC2=O)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-[2-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxamide?
The InChIKey is CZGNRXOXQSWTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N2O4/c1-30-18-8-7-14(11-19(18)31-2)9-10-27-13-15(12-20(27)28)21(29)26-17-6-4-3-5-16(17)22(23,24)25/h7-8,11,15-17H,3-6,9-10,12-13H2,1-2H3,(H,26,29).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-[2-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxamide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-[2-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxamide has a molecular weight of 442.48 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-[2-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 55533588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).