(2S,4S)-1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide

C22H27ClFN3OS — CID 118758105

IUPAC(2S,4S)-1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide
SMILESCN(C)CCNC(=O)[C@@H]1C[C@H](Sc2ccc(F)cc2)CN1Cc1ccccc1Cl
InChIInChI=1S/C22H27ClFN3OS/c1-26(2)12-11-25-22(28)21-13-19(29-18-9-7-17(24)8-10-18)15-27(21)14-16-5-3-4-6-20(16)23/h3-10,19,21H,11-15H2,1-2H3,(H,25,28)/t19-,21-/m0/s1
InChIKeyPQPFSJGUFXSFOL-FPOVZHCZSA-N
MW436.00 g/mol
LogP3.89
Rot. Bonds8

About (2S,4S)-1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide

(2S,4S)-1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide (PubChem CID 118758105) has the molecular formula C22H27ClFN3OS and a molecular weight of 436.00 g/mol. Its IUPAC name is (2S,4S)-1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide
PubChem CID118758105
Molecular FormulaC22H27ClFN3OS
Molecular Weight436.00 g/mol
Exact Mass435.15
IUPAC Name(2S,4S)-1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide
SMILESCN(C)CCNC(=O)[C@@H]1C[C@H](Sc2ccc(F)cc2)CN1Cc1ccccc1Cl
InChIInChI=1S/C22H27ClFN3OS/c1-26(2)12-11-25-22(28)21-13-19(29-18-9-7-17(24)8-10-18)15-27(21)14-16-5-3-4-6-20(16)23/h3-10,19,21H,11-15H2,1-2H3,(H,25,28)/t19-,21-/m0/s1
InChIKeyPQPFSJGUFXSFOL-FPOVZHCZSA-N
XLogP3.89
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.00
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 42499482
(2S,4R)-N-[2-(dimethylamino)ethyl]-4-(4-methylpyrimidin-2-yl)sulfanyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 42441080
(2S,4R)-1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
CID 45195698
(2S,4R)-1-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
CID 42274767
(2S,4R)-N-[2-(3-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfanyl-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 26324467
(2S,4S)-4-amino-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 118759681
(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]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
CID 42166845
(2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide
CID 42418277
(2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2,5-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45244853
1-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-4-methylpiperazine-2-carboxamide
CID 10710197
(2S,4S)-1-[(2-chlorophenyl)methyl]-4-(cycloheptylamino)-N-ethylpyrrolidine-2-carboxamide
CID 118755255

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide (CID 118758105) is (2S,4S)-1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide is CN(C)CCNC(=O)[C@@H]1C[C@H](Sc2ccc(F)cc2)CN1Cc1ccccc1Cl.
What is the InChIKey of (2S,4S)-1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide?
The InChIKey is PQPFSJGUFXSFOL-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H27ClFN3OS/c1-26(2)12-11-25-22(28)21-13-19(29-18-9-7-17(24)8-10-18)15-27(21)14-16-5-3-4-6-20(16)23/h3-10,19,21H,11-15H2,1-2H3,(H,25,28)/t19-,21-/m0/s1.
What are the key properties of (2S,4S)-1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide?
(2S,4S)-1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide has a molecular weight of 436.00 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118758105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).