(3S,4R)-N-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C20H21F3N2O2S — CID 93149272

IUPAC(3S,4R)-N-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCCN(C)C(=O)[C@@H]1CN(C(=O)c2cccs2)C[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N2O2S/c1-3-24(2)18(26)16-12-25(19(27)17-8-5-9-28-17)11-15(16)13-6-4-7-14(10-13)20(21,22)23/h4-10,15-16H,3,11-12H2,1-2H3/t15-,16+/m0/s1
InChIKeyKLVHHQLDPREJKY-JKSUJKDBSA-N
MW410.46 g/mol
LogP4.10
Rot. Bonds4

About (3S,4R)-N-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3S,4R)-N-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 93149272) has the molecular formula C20H21F3N2O2S and a molecular weight of 410.46 g/mol. Its IUPAC name is (3S,4R)-N-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID93149272
Molecular FormulaC20H21F3N2O2S
Molecular Weight410.46 g/mol
Exact Mass410.13
IUPAC Name(3S,4R)-N-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCCN(C)C(=O)[C@@H]1CN(C(=O)c2cccs2)C[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N2O2S/c1-3-24(2)18(26)16-12-25(19(27)17-8-5-9-28-17)11-15(16)13-6-4-7-14(10-13)20(21,22)23/h4-10,15-16H,3,11-12H2,1-2H3/t15-,16+/m0/s1
InChIKeyKLVHHQLDPREJKY-JKSUJKDBSA-N
XLogP4.10
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzoyl-N-ethyl-N-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680419
N-[(4-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680358
1-N-ethyl-3-N-methyl-3-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxamide
CID 42826004
[(3S,4S)-3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 92991894
N-ethyl-1-(4-methoxybenzoyl)-4-(3-methoxyphenyl)-N-methylpyrrolidine-3-carboxamide
CID 42830456
(3S,4S)-3-N-methyl-1-N,3-N-di(propan-2-yl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxamide
CID 93149346
(3R,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide
CID 93152586
1-(3-chlorobenzoyl)-N-methyl-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680412
N-(3-methylbutyl)-1-propanoyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680382
(3R,4R)-1-(4-chlorobenzoyl)-N-(cyclopropylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93149108
(3S,4R)-1-benzoyl-N-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93148986
(3R,4R)-1-benzoyl-N-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93148987

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 93149272) is (3S,4R)-N-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is CCN(C)C(=O)[C@@H]1CN(C(=O)c2cccs2)C[C@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3S,4R)-N-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is KLVHHQLDPREJKY-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H21F3N2O2S/c1-3-24(2)18(26)16-12-25(19(27)17-8-5-9-28-17)11-15(16)13-6-4-7-14(10-13)20(21,22)23/h4-10,15-16H,3,11-12H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-N-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3S,4R)-N-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 410.46 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 93149272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).