(3R,5S)-N-(3,4-dimethoxyphenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C21H23F3N2O3 — CID 134807296

IUPAC(3R,5S)-N-(3,4-dimethoxyphenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2C[C@@H](c3cccc(C(F)(F)F)c3)N(C)C2)cc1OC
InChIInChI=1S/C21H23F3N2O3/c1-26-12-14(10-17(26)13-5-4-6-15(9-13)21(22,23)24)20(27)25-16-7-8-18(28-2)19(11-16)29-3/h4-9,11,14,17H,10,12H2,1-3H3,(H,25,27)/t14-,17+/m1/s1
InChIKeyATHHIIDIHAOBSF-PBHICJAKSA-N
MW408.42 g/mol
LogP4.35
Rot. Bonds5

About (3R,5S)-N-(3,4-dimethoxyphenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3R,5S)-N-(3,4-dimethoxyphenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 134807296) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is (3R,5S)-N-(3,4-dimethoxyphenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-(3,4-dimethoxyphenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID134807296
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Name(3R,5S)-N-(3,4-dimethoxyphenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2C[C@@H](c3cccc(C(F)(F)F)c3)N(C)C2)cc1OC
InChIInChI=1S/C21H23F3N2O3/c1-26-12-14(10-17(26)13-5-4-6-15(9-13)21(22,23)24)20(27)25-16-7-8-18(28-2)19(11-16)29-3/h4-9,11,14,17H,10,12H2,1-3H3,(H,25,27)/t14-,17+/m1/s1
InChIKeyATHHIIDIHAOBSF-PBHICJAKSA-N
XLogP4.35
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 55624142
3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 678380
(3R)-N-(3,4-dimethoxyphenyl)-1-methylpiperidine-3-carboxamide
CID 96595344
N-(3-chloro-4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 26735843
2-[(2R)-2-(3,4-dimethoxyphenyl)-6-methylpiperidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 143179483
1-N,4-N-bis[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17197875
N-(3,4-dimethoxyphenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]acetamide
CID 16909653
1-methyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 110860841
1-(2,3-dimethylphenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 18225532
N-(3,4-dimethoxyphenyl)-4-methoxycyclohexane-1-carboxamide
CID 112521544
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(3,4-dimethoxyphenyl)acetamide
CID 1099952
3-(3,4-dimethoxyphenyl)-2,4-dioxo-N-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide
CID 16815268

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-(3,4-dimethoxyphenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,5S)-N-(3,4-dimethoxyphenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 134807296) is (3R,5S)-N-(3,4-dimethoxyphenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-N-(3,4-dimethoxyphenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,5S)-N-(3,4-dimethoxyphenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is COc1ccc(NC(=O)[C@@H]2C[C@@H](c3cccc(C(F)(F)F)c3)N(C)C2)cc1OC.
What is the InChIKey of (3R,5S)-N-(3,4-dimethoxyphenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is ATHHIIDIHAOBSF-PBHICJAKSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c1-26-12-14(10-17(26)13-5-4-6-15(9-13)21(22,23)24)20(27)25-16-7-8-18(28-2)19(11-16)29-3/h4-9,11,14,17H,10,12H2,1-3H3,(H,25,27)/t14-,17+/m1/s1.
What are the key properties of (3R,5S)-N-(3,4-dimethoxyphenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3R,5S)-N-(3,4-dimethoxyphenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 408.42 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-(3,4-dimethoxyphenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134807296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).