(5S)-5-benzyl-1-[(2R)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]pyrrolidin-2-one

C33H33ClF3NO4 — CID 58566604

IUPAC(5S)-5-benzyl-1-[(2R)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]pyrrolidin-2-one
SMILESC[C@H](Cc1ccc(OCc2cc(Cl)cc3c2OC(C)(C)C3)c(C(F)(F)F)c1)C(=O)N1C(=O)CC[C@H]1Cc1ccccc1
InChIInChI=1S/C33H33ClF3NO4/c1-20(31(40)38-26(10-12-29(38)39)14-21-7-5-4-6-8-21)13-22-9-11-28(27(15-22)33(35,36)37)41-19-24-17-25(34)16-23-18-32(2,3)42-30(23)24/h4-9,11,15-17,20,26H,10,12-14,18-19H2,1-3H3/t20-,26+/m1/s1
InChIKeyVQSDHNDXVMTHLP-IBVKSMDESA-N
MW600.08 g/mol
LogP7.59
Rot. Bonds8

About (5S)-5-benzyl-1-[(2R)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]pyrrolidin-2-one

(5S)-5-benzyl-1-[(2R)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]pyrrolidin-2-one (PubChem CID 58566604) has the molecular formula C33H33ClF3NO4 and a molecular weight of 600.08 g/mol. Its IUPAC name is (5S)-5-benzyl-1-[(2R)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-benzyl-1-[(2R)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]pyrrolidin-2-one
PubChem CID58566604
Molecular FormulaC33H33ClF3NO4
Molecular Weight600.08 g/mol
Exact Mass599.21
IUPAC Name(5S)-5-benzyl-1-[(2R)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]pyrrolidin-2-one
SMILESC[C@H](Cc1ccc(OCc2cc(Cl)cc3c2OC(C)(C)C3)c(C(F)(F)F)c1)C(=O)N1C(=O)CC[C@H]1Cc1ccccc1
InChIInChI=1S/C33H33ClF3NO4/c1-20(31(40)38-26(10-12-29(38)39)14-21-7-5-4-6-8-21)13-22-9-11-28(27(15-22)33(35,36)37)41-19-24-17-25(34)16-23-18-32(2,3)42-30(23)24/h4-9,11,15-17,20,26H,10,12-14,18-19H2,1-3H3/t20-,26+/m1/s1
InChIKeyVQSDHNDXVMTHLP-IBVKSMDESA-N
XLogP7.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.08
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S)-5-benzyl-1-[(2R)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-5-benzyl-1-[(2R)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-benzyl-1-[(2R)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]pyrrolidin-2-one (CID 58566604) is (5S)-5-benzyl-1-[(2R)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-benzyl-1-[(2R)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-benzyl-1-[(2R)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]pyrrolidin-2-one is C[C@H](Cc1ccc(OCc2cc(Cl)cc3c2OC(C)(C)C3)c(C(F)(F)F)c1)C(=O)N1C(=O)CC[C@H]1Cc1ccccc1.
What is the InChIKey of (5S)-5-benzyl-1-[(2R)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]pyrrolidin-2-one?
The InChIKey is VQSDHNDXVMTHLP-IBVKSMDESA-N. The full InChI is InChI=1S/C33H33ClF3NO4/c1-20(31(40)38-26(10-12-29(38)39)14-21-7-5-4-6-8-21)13-22-9-11-28(27(15-22)33(35,36)37)41-19-24-17-25(34)16-23-18-32(2,3)42-30(23)24/h4-9,11,15-17,20,26H,10,12-14,18-19H2,1-3H3/t20-,26+/m1/s1.
What are the key properties of (5S)-5-benzyl-1-[(2R)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]pyrrolidin-2-one?
(5S)-5-benzyl-1-[(2R)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]pyrrolidin-2-one has a molecular weight of 600.08 g/mol, XLogP of 7.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-benzyl-1-[(2R)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]pyrrolidin-2-one is sourced from PubChem (CID 58566604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).