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

C26H25F3N2O2S — CID 42499482

IUPAC(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C26H25F3N2O2S/c1-33-25-5-3-2-4-18(25)14-30-26(32)24-13-21(34-20-9-7-19(27)8-10-20)16-31(24)15-17-6-11-22(28)23(29)12-17/h2-12,21,24H,13-16H2,1H3,(H,30,32)/t21-,24+/m1/s1
InChIKeyWFEWZGHKQMPDSE-QPPBQGQZSA-N
MW486.56 g/mol
LogP5.16
Rot. Bonds8

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

(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 42499482) has the molecular formula C26H25F3N2O2S and a molecular weight of 486.56 g/mol. Its IUPAC name is (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID42499482
Molecular FormulaC26H25F3N2O2S
Molecular Weight486.56 g/mol
Exact Mass486.16
IUPAC Name(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C26H25F3N2O2S/c1-33-25-5-3-2-4-18(25)14-30-26(32)24-13-21(34-20-9-7-19(27)8-10-20)16-31(24)15-17-6-11-22(28)23(29)12-17/h2-12,21,24H,13-16H2,1H3,(H,30,32)/t21-,24+/m1/s1
InChIKeyWFEWZGHKQMPDSE-QPPBQGQZSA-N
XLogP5.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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-[(3-ethoxy-4-methoxyphenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
CID 118757296
(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
CID 42431522
[(2S,4R)-4-(4-fluorophenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 118756830
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CID 702195
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(2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanyl-1-[(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 45221465
N-[(4-fluorophenyl)methyl]-N'-[(2-methoxyphenyl)methyl]oxamide
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CID 110373885
1-[(2-methoxyphenyl)methyl]-N-[(4-sulfamoylphenyl)methyl]aziridine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 42499482) is (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is COc1ccccc1CNC(=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-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is WFEWZGHKQMPDSE-QPPBQGQZSA-N. The full InChI is InChI=1S/C26H25F3N2O2S/c1-33-25-5-3-2-4-18(25)14-30-26(32)24-13-21(34-20-9-7-19(27)8-10-20)16-31(24)15-17-6-11-22(28)23(29)12-17/h2-12,21,24H,13-16H2,1H3,(H,30,32)/t21-,24+/m1/s1.
What are the key properties of (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 486.56 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 42499482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).