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

C31H32F3IN2O3S — CID 24868825

IUPAC(2R,3R)-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-N-(2-methylpropyl)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCc1ccc(S[C@]2(C(=O)NCC(C)C)CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c2ccc(CO)cc2I)cc1
InChIInChI=1S/C31H32F3IN2O3S/c1-19(2)16-36-29(40)30(41-23-11-8-20(3)9-12-23)15-27(39)37(17-22-6-4-5-7-25(22)31(32,33)34)28(30)24-13-10-21(18-38)14-26(24)35/h4-14,19,28,38H,15-18H2,1-3H3,(H,36,40)/t28-,30-/m1/s1
InChIKeyRLPYUUYHMDFHFJ-PQHLKRTFSA-N
MW696.57 g/mol
LogP6.89
Rot. Bonds9

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

(2R,3R)-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-N-(2-methylpropyl)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 24868825) has the molecular formula C31H32F3IN2O3S and a molecular weight of 696.57 g/mol. Its IUPAC name is (2R,3R)-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-N-(2-methylpropyl)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3R)-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-N-(2-methylpropyl)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
PubChem CID24868825
Molecular FormulaC31H32F3IN2O3S
Molecular Weight696.57 g/mol
Exact Mass696.11
IUPAC Name(2R,3R)-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-N-(2-methylpropyl)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCc1ccc(S[C@]2(C(=O)NCC(C)C)CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c2ccc(CO)cc2I)cc1
InChIInChI=1S/C31H32F3IN2O3S/c1-19(2)16-36-29(40)30(41-23-11-8-20(3)9-12-23)15-27(39)37(17-22-6-4-5-7-25(22)31(32,33)34)28(30)24-13-10-21(18-38)14-26(24)35/h4-14,19,28,38H,15-18H2,1-3H3,(H,36,40)/t28-,30-/m1/s1
InChIKeyRLPYUUYHMDFHFJ-PQHLKRTFSA-N
XLogP6.89
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.57
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-N-(2-methylpropyl)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (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) is (2R,3R)-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-N-(2-methylpropyl)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (2R,3R)-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-N-(2-methylpropyl)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (2R,3R)-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-N-(2-methylpropyl)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide is Cc1ccc(S[C@]2(C(=O)NCC(C)C)CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c2ccc(CO)cc2I)cc1.
What is the InChIKey of (2R,3R)-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-N-(2-methylpropyl)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is RLPYUUYHMDFHFJ-PQHLKRTFSA-N. The full InChI is InChI=1S/C31H32F3IN2O3S/c1-19(2)16-36-29(40)30(41-23-11-8-20(3)9-12-23)15-27(39)37(17-22-6-4-5-7-25(22)31(32,33)34)28(30)24-13-10-21(18-38)14-26(24)35/h4-14,19,28,38H,15-18H2,1-3H3,(H,36,40)/t28-,30-/m1/s1.
What are the key properties of (2R,3R)-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-N-(2-methylpropyl)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
(2R,3R)-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-N-(2-methylpropyl)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 696.57 g/mol, XLogP of 6.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-N-(2-methylpropyl)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 24868825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).