3-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione

C32H38ClFN2O4 — CID 90812366

IUPAC3-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione
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/h9-12,15-16,18-19,21,28-29H,5-8,13-14,17H2,1-4H3,(H,35,36)
InChIKeyXTDZKLXIKRAJAA-UHFFFAOYSA-N
MW569.12 g/mol
LogP7.58
Rot. Bonds9

About 3-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione

3-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione (PubChem CID 90812366) has the molecular formula C32H38ClFN2O4 and a molecular weight of 569.12 g/mol. Its IUPAC name is 3-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name3-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione
PubChem CID90812366
Molecular FormulaC32H38ClFN2O4
Molecular Weight569.12 g/mol
Exact Mass568.25
IUPAC Name3-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione
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/h9-12,15-16,18-19,21,28-29H,5-8,13-14,17H2,1-4H3,(H,35,36)
InChIKeyXTDZKLXIKRAJAA-UHFFFAOYSA-N
XLogP7.58
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.12
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-3-(6-chloro-1H-benzimidazol-2-yl)-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one
CID 168270850
3-(5-Chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione
CID 11353770
3-(5-Chloro-1-isopropyl-1H-benzoimidazol-2-ylmethyl)-6-cyclopentyl-6-[2-(3-fluoro-4-isopropoxy-phenyl)-ethyl]-4-hydroxy-5,6-dihydro-pyran-2-one
CID 58762268
5-[1-(1H-benzimidazol-2-yl)ethyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
CID 68866356
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
6-chloro-2-[1-[4-[(2,5-difluorophenyl)methoxy]phenyl]ethyl]-1H-benzimidazole
CID 89433703
6-chloro-4-fluoro-2-[1-(4-methoxyphenyl)ethyl]-1H-benzimidazole
CID 89433797
4-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexane-1-carboxylic acid
CID 89565732
3-[1-(1H-benzimidazol-2-yl)ethyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione
CID 90857560
3-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione
CID 91074545
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione
CID 91174771
6-Cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylbenzimidazol-2-yl)methyl]oxane-2,4-dione
CID 91198494

Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione?
The IUPAC name of 3-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione (CID 90812366) is 3-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione.
What is the SMILES notation for 3-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione?
The canonical SMILES for 3-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione 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 3-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione?
The InChIKey is XTDZKLXIKRAJAA-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/h9-12,15-16,18-19,21,28-29H,5-8,13-14,17H2,1-4H3,(H,35,36).
What are the key properties of 3-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione?
3-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione has a molecular weight of 569.12 g/mol, XLogP of 7.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 90812366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).