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

C26H26F2N2O2S — CID 26324467

IUPAC(2S,4R)-N-[2-(3-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfanyl-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1cccc(F)c1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1cccc(O)c1
InChIInChI=1S/C26H26F2N2O2S/c27-20-7-9-23(10-8-20)33-24-15-25(30(17-24)16-19-4-2-6-22(31)14-19)26(32)29-12-11-18-3-1-5-21(28)13-18/h1-10,13-14,24-25,31H,11-12,15-17H2,(H,29,32)/t24-,25+/m1/s1
InChIKeyGYHSTQISFXVSKC-RPBOFIJWSA-N
MW468.57 g/mol
LogP4.76
Rot. Bonds8

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

(2S,4R)-N-[2-(3-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfanyl-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 26324467) has the molecular formula C26H26F2N2O2S and a molecular weight of 468.57 g/mol. Its IUPAC name is (2S,4R)-N-[2-(3-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfanyl-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[2-(3-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfanyl-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID26324467
Molecular FormulaC26H26F2N2O2S
Molecular Weight468.57 g/mol
Exact Mass468.17
IUPAC Name(2S,4R)-N-[2-(3-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfanyl-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1cccc(F)c1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1cccc(O)c1
InChIInChI=1S/C26H26F2N2O2S/c27-20-7-9-23(10-8-20)33-24-15-25(30(17-24)16-19-4-2-6-22(31)14-19)26(32)29-12-11-18-3-1-5-21(28)13-18/h1-10,13-14,24-25,31H,11-12,15-17H2,(H,29,32)/t24-,25+/m1/s1
InChIKeyGYHSTQISFXVSKC-RPBOFIJWSA-N
XLogP4.76
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(3-fluorophenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 42165327
(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-N,N-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 42190223
[(2S,4R)-4-(4-fluorophenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 118756830
(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide
CID 42482078
(2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(3-hydroxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45222902
3,4-bis[2-(3-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 154961367
N-[2-(3-fluorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 43566272
N-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenoxy)acetamide
CID 78812799
(2S,4S)-N-[2-(3-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120618703
[(2S,4R)-1-[(3-fluorophenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 126462952
(3R,5S)-5-[(4-fluorophenyl)carbamoyl]-1-[(3-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 133132479

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[2-(3-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfanyl-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[2-(3-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfanyl-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 26324467) is (2S,4R)-N-[2-(3-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfanyl-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[2-(3-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfanyl-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[2-(3-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfanyl-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide is O=C(NCCc1cccc(F)c1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1cccc(O)c1.
What is the InChIKey of (2S,4R)-N-[2-(3-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfanyl-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is GYHSTQISFXVSKC-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H26F2N2O2S/c27-20-7-9-23(10-8-20)33-24-15-25(30(17-24)16-19-4-2-6-22(31)14-19)26(32)29-12-11-18-3-1-5-21(28)13-18/h1-10,13-14,24-25,31H,11-12,15-17H2,(H,29,32)/t24-,25+/m1/s1.
What are the key properties of (2S,4R)-N-[2-(3-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfanyl-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[2-(3-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfanyl-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 468.57 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[2-(3-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfanyl-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 26324467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).