5-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one

C32H38ClFN2O4 — CID 68867462

IUPAC5-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
SMILESCC(C)Oc1ccc(CCC2(C3CCCC3)CC(O)=C(C(c3nc4ccc(Cl)cc4[nH]3)C(C)C)C(=O)O2)cc1F
InChIInChI=1S/C32H38ClFN2O4/c1-18(2)28(30-35-24-11-10-22(33)16-25(24)36-30)29-26(37)17-32(40-31(29)38,21-7-5-6-8-21)14-13-20-9-12-27(23(34)15-20)39-19(3)4/h9-12,15-16,18-19,21,28,37H,5-8,13-14,17H2,1-4H3,(H,35,36)
InChIKeyHQLTUNCMTXSFRK-UHFFFAOYSA-N
MW569.12 g/mol
LogP8.20
Rot. Bonds9

About 5-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one

5-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 68867462) has the molecular formula C32H38ClFN2O4 and a molecular weight of 569.12 g/mol. Its IUPAC name is 5-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name5-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
PubChem CID68867462
Molecular FormulaC32H38ClFN2O4
Molecular Weight569.12 g/mol
Exact Mass568.25
IUPAC Name5-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
SMILESCC(C)Oc1ccc(CCC2(C3CCCC3)CC(O)=C(C(c3nc4ccc(Cl)cc4[nH]3)C(C)C)C(=O)O2)cc1F
InChIInChI=1S/C32H38ClFN2O4/c1-18(2)28(30-35-24-11-10-22(33)16-25(24)36-30)29-26(37)17-32(40-31(29)38,21-7-5-6-8-21)14-13-20-9-12-27(23(34)15-20)39-19(3)4/h9-12,15-16,18-19,21,28,37H,5-8,13-14,17H2,1-4H3,(H,35,36)
InChIKeyHQLTUNCMTXSFRK-UHFFFAOYSA-N
XLogP8.20
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.12
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 5-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one (CID 68867462) is 5-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 5-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 5-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one is CC(C)Oc1ccc(CCC2(C3CCCC3)CC(O)=C(C(c3nc4ccc(Cl)cc4[nH]3)C(C)C)C(=O)O2)cc1F.
What is the InChIKey of 5-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
The InChIKey is HQLTUNCMTXSFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClFN2O4/c1-18(2)28(30-35-24-11-10-22(33)16-25(24)36-30)29-26(37)17-32(40-31(29)38,21-7-5-6-8-21)14-13-20-9-12-27(23(34)15-20)39-19(3)4/h9-12,15-16,18-19,21,28,37H,5-8,13-14,17H2,1-4H3,(H,35,36).
What are the key properties of 5-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
5-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 569.12 g/mol, XLogP of 8.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 68867462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).