(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide

C20H21F3N2OS — CID 42482078

IUPAC(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C20H21F3N2OS/c1-24(2)20(26)19-10-16(27-15-6-4-14(21)5-7-15)12-25(19)11-13-3-8-17(22)18(23)9-13/h3-9,16,19H,10-12H2,1-2H3/t16-,19+/m1/s1
InChIKeyFTBDLXGYFJIOPN-APWZRJJASA-N
MW394.46 g/mol
LogP3.93
Rot. Bonds5

About (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide

(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 42482078) has the molecular formula C20H21F3N2OS and a molecular weight of 394.46 g/mol. Its IUPAC name is (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID42482078
Molecular FormulaC20H21F3N2OS
Molecular Weight394.46 g/mol
Exact Mass394.13
IUPAC Name(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C20H21F3N2OS/c1-24(2)20(26)19-10-16(27-15-6-4-14(21)5-7-15)12-25(19)11-13-3-8-17(22)18(23)9-13/h3-9,16,19H,10-12H2,1-2H3/t16-,19+/m1/s1
InChIKeyFTBDLXGYFJIOPN-APWZRJJASA-N
XLogP3.93
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-4-(4-fluorophenyl)sulfanyl-N,N-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 42190223
(2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide
CID 42418277
(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 42499482
[(2S,4R)-4-(4-fluorophenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 118756830
(2S,4R)-N-[2-(3-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfanyl-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 26324467
(2S,4R)-4-(4-fluorophenyl)sulfanyl-N-(2-imidazol-1-ylethyl)-1-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 126463164
(2S,4R)-1-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
CID 126464778
(2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide
CID 28740135
(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 67774272
(6R)-1-[(3,4-difluorophenyl)methyl]-N,N,4-trimethyl-1,4-diazepane-6-carboxamide
CID 124971585
(2S,4R)-1-benzyl-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide
CID 126467651
1-[(3,4-difluorophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 82930921

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide (CID 42482078) is (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide is CN(C)C(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1ccc(F)c(F)c1.
What is the InChIKey of (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is FTBDLXGYFJIOPN-APWZRJJASA-N. The full InChI is InChI=1S/C20H21F3N2OS/c1-24(2)20(26)19-10-16(27-15-6-4-14(21)5-7-15)12-25(19)11-13-3-8-17(22)18(23)9-13/h3-9,16,19H,10-12H2,1-2H3/t16-,19+/m1/s1.
What are the key properties of (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide?
(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 394.46 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 42482078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).