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

C27H29ClF3NO4 — CID 70869818

IUPAC(5R)-1-[(2S)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]-5-methylpyrrolidin-2-one
SMILESC[C@@H]1CCC(=O)N1C(=O)[C@@H](C)Cc1ccc(OCc2cc(Cl)cc3c2OC(C)(C)C3)c(C(F)(F)F)c1
InChIInChI=1S/C27H29ClF3NO4/c1-15(25(34)32-16(2)5-8-23(32)33)9-17-6-7-22(21(10-17)27(29,30)31)35-14-19-12-20(28)11-18-13-26(3,4)36-24(18)19/h6-7,10-12,15-16H,5,8-9,13-14H2,1-4H3/t15-,16+/m0/s1
InChIKeyIMSZZBWERZZUHT-JKSUJKDBSA-N
MW523.98 g/mol
LogP6.37
Rot. Bonds6

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

(5R)-1-[(2S)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]-5-methylpyrrolidin-2-one (PubChem CID 70869818) has the molecular formula C27H29ClF3NO4 and a molecular weight of 523.98 g/mol. Its IUPAC name is (5R)-1-[(2S)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-1-[(2S)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]-5-methylpyrrolidin-2-one
PubChem CID70869818
Molecular FormulaC27H29ClF3NO4
Molecular Weight523.98 g/mol
Exact Mass523.17
IUPAC Name(5R)-1-[(2S)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]-5-methylpyrrolidin-2-one
SMILESC[C@@H]1CCC(=O)N1C(=O)[C@@H](C)Cc1ccc(OCc2cc(Cl)cc3c2OC(C)(C)C3)c(C(F)(F)F)c1
InChIInChI=1S/C27H29ClF3NO4/c1-15(25(34)32-16(2)5-8-23(32)33)9-17-6-7-22(21(10-17)27(29,30)31)35-14-19-12-20(28)11-18-13-26(3,4)36-24(18)19/h6-7,10-12,15-16H,5,8-9,13-14H2,1-4H3/t15-,16+/m0/s1
InChIKeyIMSZZBWERZZUHT-JKSUJKDBSA-N
XLogP6.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.98
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-1-[(2S)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]-5-methylpyrrolidin-2-one?
The IUPAC name of (5R)-1-[(2S)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]-5-methylpyrrolidin-2-one (CID 70869818) is (5R)-1-[(2S)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]-5-methylpyrrolidin-2-one.
What is the SMILES notation for (5R)-1-[(2S)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]-5-methylpyrrolidin-2-one?
The canonical SMILES for (5R)-1-[(2S)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]-5-methylpyrrolidin-2-one is C[C@@H]1CCC(=O)N1C(=O)[C@@H](C)Cc1ccc(OCc2cc(Cl)cc3c2OC(C)(C)C3)c(C(F)(F)F)c1.
What is the InChIKey of (5R)-1-[(2S)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]-5-methylpyrrolidin-2-one?
The InChIKey is IMSZZBWERZZUHT-JKSUJKDBSA-N. The full InChI is InChI=1S/C27H29ClF3NO4/c1-15(25(34)32-16(2)5-8-23(32)33)9-17-6-7-22(21(10-17)27(29,30)31)35-14-19-12-20(28)11-18-13-26(3,4)36-24(18)19/h6-7,10-12,15-16H,5,8-9,13-14H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of (5R)-1-[(2S)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]-5-methylpyrrolidin-2-one?
(5R)-1-[(2S)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]-5-methylpyrrolidin-2-one has a molecular weight of 523.98 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[(2S)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 70869818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).