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

C32H33ClFNO4 — CID 58566459

IUPAC(5S)-5-benzyl-1-[(2R)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoyl]pyrrolidin-2-one
SMILESC[C@H](Cc1ccc(OCc2cc(Cl)cc3c2OC(C)(C)C3)c(F)c1)C(=O)N1C(=O)CC[C@H]1Cc1ccccc1
InChIInChI=1S/C32H33ClFNO4/c1-20(31(37)35-26(10-12-29(35)36)14-21-7-5-4-6-8-21)13-22-9-11-28(27(34)15-22)38-19-24-17-25(33)16-23-18-32(2,3)39-30(23)24/h4-9,11,15-17,20,26H,10,12-14,18-19H2,1-3H3/t20-,26+/m1/s1
InChIKeyCIVLNQKLNPGJLQ-IBVKSMDESA-N
MW550.07 g/mol
LogP6.71
Rot. Bonds8

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

(5S)-5-benzyl-1-[(2R)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoyl]pyrrolidin-2-one (PubChem CID 58566459) has the molecular formula C32H33ClFNO4 and a molecular weight of 550.07 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-fluorophenyl]-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-fluorophenyl]-2-methylpropanoyl]pyrrolidin-2-one
PubChem CID58566459
Molecular FormulaC32H33ClFNO4
Molecular Weight550.07 g/mol
Exact Mass549.21
IUPAC Name(5S)-5-benzyl-1-[(2R)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoyl]pyrrolidin-2-one
SMILESC[C@H](Cc1ccc(OCc2cc(Cl)cc3c2OC(C)(C)C3)c(F)c1)C(=O)N1C(=O)CC[C@H]1Cc1ccccc1
InChIInChI=1S/C32H33ClFNO4/c1-20(31(37)35-26(10-12-29(35)36)14-21-7-5-4-6-8-21)13-22-9-11-28(27(34)15-22)38-19-24-17-25(33)16-23-18-32(2,3)39-30(23)24/h4-9,11,15-17,20,26H,10,12-14,18-19H2,1-3H3/t20-,26+/m1/s1
InChIKeyCIVLNQKLNPGJLQ-IBVKSMDESA-N
XLogP6.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.07
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-fluorophenyl]-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-fluorophenyl]-2-methylpropanoyl]pyrrolidin-2-one (CID 58566459) is (5S)-5-benzyl-1-[(2R)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-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-fluorophenyl]-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-fluorophenyl]-2-methylpropanoyl]pyrrolidin-2-one is C[C@H](Cc1ccc(OCc2cc(Cl)cc3c2OC(C)(C)C3)c(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-fluorophenyl]-2-methylpropanoyl]pyrrolidin-2-one?
The InChIKey is CIVLNQKLNPGJLQ-IBVKSMDESA-N. The full InChI is InChI=1S/C32H33ClFNO4/c1-20(31(37)35-26(10-12-29(35)36)14-21-7-5-4-6-8-21)13-22-9-11-28(27(34)15-22)38-19-24-17-25(33)16-23-18-32(2,3)39-30(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-fluorophenyl]-2-methylpropanoyl]pyrrolidin-2-one?
(5S)-5-benzyl-1-[(2R)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoyl]pyrrolidin-2-one has a molecular weight of 550.07 g/mol, XLogP of 6.71, 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-fluorophenyl]-2-methylpropanoyl]pyrrolidin-2-one is sourced from PubChem (CID 58566459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).