(2R,3R)-2-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide

C36H35F3N2O4S — CID 24868841

IUPAC(2R,3R)-2-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c2ccc(CO)cc2)cc1
InChIInChI=1S/C36H35F3N2O4S/c1-24-7-17-30(18-8-24)46-35(34(44)40-20-19-25-11-15-29(45-2)16-12-25)21-32(43)41(33(35)27-13-9-26(23-42)10-14-27)22-28-5-3-4-6-31(28)36(37,38)39/h3-18,33,42H,19-23H2,1-2H3,(H,40,44)/t33-,35-/m1/s1
InChIKeyQGRLYVWIRXPIDA-VLZNPVHKSA-N
MW648.75 g/mol
LogP6.88
Rot. Bonds11

About (2R,3R)-2-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide

(2R,3R)-2-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 24868841) has the molecular formula C36H35F3N2O4S and a molecular weight of 648.75 g/mol. Its IUPAC name is (2R,3R)-2-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3R)-2-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
PubChem CID24868841
Molecular FormulaC36H35F3N2O4S
Molecular Weight648.75 g/mol
Exact Mass648.23
IUPAC Name(2R,3R)-2-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c2ccc(CO)cc2)cc1
InChIInChI=1S/C36H35F3N2O4S/c1-24-7-17-30(18-8-24)46-35(34(44)40-20-19-25-11-15-29(45-2)16-12-25)21-32(43)41(33(35)27-13-9-26(23-42)10-14-27)22-28-5-3-4-6-31(28)36(37,38)39/h3-18,33,42H,19-23H2,1-2H3,(H,40,44)/t33-,35-/m1/s1
InChIKeyQGRLYVWIRXPIDA-VLZNPVHKSA-N
XLogP6.88
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.75
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,3R)-2-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide with MolForge

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Related Compounds

(2R,3R)-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-N-(2-methylpropyl)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 24868825
(2R,3R)-1-benzyl-N-[3-(dimethylamino)propyl]-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide
CID 23747923
(3R,4R)-3-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 23863775
methyl 1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 154598078
(2R,3R)-1-[(2-chlorophenyl)methyl]-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 23863764
(2R,3R)-N-benzyl-1-[(2-chlorophenyl)methyl]-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide
CID 23947525
methyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate
CID 167040600
(2R,3R)-N-[3-(dimethylamino)propyl]-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 24868840
2-[2-(4-methoxyphenyl)ethylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3226692
(3R)-1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
CID 42591861
methyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate
CID 138684861
(2R,3R)-1-benzyl-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide
CID 23863767

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (2R,3R)-2-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide (CID 24868841) is (2R,3R)-2-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (2R,3R)-2-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (2R,3R)-2-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide is COc1ccc(CCNC(=O)[C@@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c2ccc(CO)cc2)cc1.
What is the InChIKey of (2R,3R)-2-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is QGRLYVWIRXPIDA-VLZNPVHKSA-N. The full InChI is InChI=1S/C36H35F3N2O4S/c1-24-7-17-30(18-8-24)46-35(34(44)40-20-19-25-11-15-29(45-2)16-12-25)21-32(43)41(33(35)27-13-9-26(23-42)10-14-27)22-28-5-3-4-6-31(28)36(37,38)39/h3-18,33,42H,19-23H2,1-2H3,(H,40,44)/t33-,35-/m1/s1.
What are the key properties of (2R,3R)-2-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
(2R,3R)-2-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 648.75 g/mol, XLogP of 6.88, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 24868841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).