(2S,4R)-4-(4-fluorophenyl)sulfanyl-N,N-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

C21H22F4N2OS — CID 42190223

IUPAC(2S,4R)-4-(4-fluorophenyl)sulfanyl-N,N-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H22F4N2OS/c1-26(2)20(28)19-11-18(29-17-8-6-16(22)7-9-17)13-27(19)12-14-4-3-5-15(10-14)21(23,24)25/h3-10,18-19H,11-13H2,1-2H3/t18-,19+/m1/s1
InChIKeyNISDSWLFAQXBKN-MOPGFXCFSA-N
MW426.48 g/mol
LogP4.67
Rot. Bonds5

About (2S,4R)-4-(4-fluorophenyl)sulfanyl-N,N-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-(4-fluorophenyl)sulfanyl-N,N-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 42190223) has the molecular formula C21H22F4N2OS and a molecular weight of 426.48 g/mol. Its IUPAC name is (2S,4R)-4-(4-fluorophenyl)sulfanyl-N,N-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(4-fluorophenyl)sulfanyl-N,N-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID42190223
Molecular FormulaC21H22F4N2OS
Molecular Weight426.48 g/mol
Exact Mass426.14
IUPAC Name(2S,4R)-4-(4-fluorophenyl)sulfanyl-N,N-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H22F4N2OS/c1-26(2)20(28)19-11-18(29-17-8-6-16(22)7-9-17)13-27(19)12-14-4-3-5-15(10-14)21(23,24)25/h3-10,18-19H,11-13H2,1-2H3/t18-,19+/m1/s1
InChIKeyNISDSWLFAQXBKN-MOPGFXCFSA-N
XLogP4.67
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide
CID 42482078
(2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide
CID 42418277
[(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
(2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 86731621
[(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 45179556
(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 42499482
(2S,4R)-1-benzyl-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide
CID 126467651
(2S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 67172686
1-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N,N-dimethylazetidine-3-carboxamide
CID 176930406
(4R,5S,6S)-3-[(3S,5S)-1-[(3-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58062730
N-methyl-5-oxo-N-piperidin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 119442259

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(4-fluorophenyl)sulfanyl-N,N-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(4-fluorophenyl)sulfanyl-N,N-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 42190223) is (2S,4R)-4-(4-fluorophenyl)sulfanyl-N,N-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(4-fluorophenyl)sulfanyl-N,N-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(4-fluorophenyl)sulfanyl-N,N-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is CN(C)C(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S,4R)-4-(4-fluorophenyl)sulfanyl-N,N-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is NISDSWLFAQXBKN-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H22F4N2OS/c1-26(2)20(28)19-11-18(29-17-8-6-16(22)7-9-17)13-27(19)12-14-4-3-5-15(10-14)21(23,24)25/h3-10,18-19H,11-13H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of (2S,4R)-4-(4-fluorophenyl)sulfanyl-N,N-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-(4-fluorophenyl)sulfanyl-N,N-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 426.48 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(4-fluorophenyl)sulfanyl-N,N-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 42190223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).