2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one

C27H25Cl2F3N2O4S — CID 58762337

IUPAC2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4c(Cl)cc(C(F)(F)F)cc4[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C27H25Cl2F3N2O4S/c1-37-21-7-6-14(10-17(21)28)8-9-26(15-4-2-3-5-15)13-20(35)23(24(36)38-26)39-25-33-19-12-16(27(30,31)32)11-18(29)22(19)34-25/h6-7,10-12,15,35H,2-5,8-9,13H2,1H3,(H,33,34)
InChIKeyVTERIOPMHIGTLP-UHFFFAOYSA-N
MW601.47 g/mol
LogP8.27
Rot. Bonds7

About 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one

2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one (PubChem CID 58762337) has the molecular formula C27H25Cl2F3N2O4S and a molecular weight of 601.47 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
PubChem CID58762337
Molecular FormulaC27H25Cl2F3N2O4S
Molecular Weight601.47 g/mol
Exact Mass600.09
IUPAC Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4c(Cl)cc(C(F)(F)F)cc4[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C27H25Cl2F3N2O4S/c1-37-21-7-6-14(10-17(21)28)8-9-26(15-4-2-3-5-15)13-20(35)23(24(36)38-26)39-25-33-19-12-16(27(30,31)32)11-18(29)22(19)34-25/h6-7,10-12,15,35H,2-5,8-9,13H2,1H3,(H,33,34)
InChIKeyVTERIOPMHIGTLP-UHFFFAOYSA-N
XLogP8.27
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.47
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-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 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one (CID 58762337) is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one is COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4c(Cl)cc(C(F)(F)F)cc4[nH]3)C(=O)O2)cc1Cl.
What is the InChIKey of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one?
The InChIKey is VTERIOPMHIGTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2F3N2O4S/c1-37-21-7-6-14(10-17(21)28)8-9-26(15-4-2-3-5-15)13-20(35)23(24(36)38-26)39-25-33-19-12-16(27(30,31)32)11-18(29)22(19)34-25/h6-7,10-12,15,35H,2-5,8-9,13H2,1H3,(H,33,34).
What are the key properties of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one?
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one has a molecular weight of 601.47 g/mol, XLogP of 8.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).