2-[(1S,2S,3R)-3-[2-[2-(difluoromethoxy)-6-fluorophenyl]-6-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-2-hydroxycyclohexyl]-6-fluoro-3H-isoindol-1-one

C30H24F4N6O3 — CID 172602096

IUPAC2-[(1S,2S,3R)-3-[2-[2-(difluoromethoxy)-6-fluorophenyl]-6-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-2-hydroxycyclohexyl]-6-fluoro-3H-isoindol-1-one
SMILESO=C1c2cc(F)ccc2CN1[C@H]1CCC[C@@H](n2c(-c3c(F)cccc3OC(F)F)nc3ccc(-c4ncn[nH]4)cc32)[C@@H]1O
InChIInChI=1S/C30H24F4N6O3/c31-17-9-7-16-13-39(29(42)18(16)12-17)21-4-2-5-22(26(21)41)40-23-11-15(27-35-14-36-38-27)8-10-20(23)37-28(40)25-19(32)3-1-6-24(25)43-30(33)34/h1,3,6-12,14,21-22,26,30,41H,2,4-5,13H2,(H,35,36,38)/t21-,22+,26+/m0/s1
InChIKeyIVBPNHITDREIDV-VVZHRXSXSA-N
MW592.55 g/mol
LogP5.48
Rot. Bonds6

About 2-[(1S,2S,3R)-3-[2-[2-(difluoromethoxy)-6-fluorophenyl]-6-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-2-hydroxycyclohexyl]-6-fluoro-3H-isoindol-1-one

2-[(1S,2S,3R)-3-[2-[2-(difluoromethoxy)-6-fluorophenyl]-6-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-2-hydroxycyclohexyl]-6-fluoro-3H-isoindol-1-one (PubChem CID 172602096) has the molecular formula C30H24F4N6O3 and a molecular weight of 592.55 g/mol. Its IUPAC name is 2-[(1S,2S,3R)-3-[2-[2-(difluoromethoxy)-6-fluorophenyl]-6-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-2-hydroxycyclohexyl]-6-fluoro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1S,2S,3R)-3-[2-[2-(difluoromethoxy)-6-fluorophenyl]-6-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-2-hydroxycyclohexyl]-6-fluoro-3H-isoindol-1-one
PubChem CID172602096
Molecular FormulaC30H24F4N6O3
Molecular Weight592.55 g/mol
Exact Mass592.18
IUPAC Name2-[(1S,2S,3R)-3-[2-[2-(difluoromethoxy)-6-fluorophenyl]-6-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-2-hydroxycyclohexyl]-6-fluoro-3H-isoindol-1-one
SMILESO=C1c2cc(F)ccc2CN1[C@H]1CCC[C@@H](n2c(-c3c(F)cccc3OC(F)F)nc3ccc(-c4ncn[nH]4)cc32)[C@@H]1O
InChIInChI=1S/C30H24F4N6O3/c31-17-9-7-16-13-39(29(42)18(16)12-17)21-4-2-5-22(26(21)41)40-23-11-15(27-35-14-36-38-27)8-10-20(23)37-28(40)25-19(32)3-1-6-24(25)43-30(33)34/h1,3,6-12,14,21-22,26,30,41H,2,4-5,13H2,(H,35,36,38)/t21-,22+,26+/m0/s1
InChIKeyIVBPNHITDREIDV-VVZHRXSXSA-N
XLogP5.48
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.55
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,3R)-3-[2-[2-(difluoromethoxy)-6-fluorophenyl]-6-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-2-hydroxycyclohexyl]-6-fluoro-3H-isoindol-1-one?
The IUPAC name of 2-[(1S,2S,3R)-3-[2-[2-(difluoromethoxy)-6-fluorophenyl]-6-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-2-hydroxycyclohexyl]-6-fluoro-3H-isoindol-1-one (CID 172602096) is 2-[(1S,2S,3R)-3-[2-[2-(difluoromethoxy)-6-fluorophenyl]-6-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-2-hydroxycyclohexyl]-6-fluoro-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1S,2S,3R)-3-[2-[2-(difluoromethoxy)-6-fluorophenyl]-6-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-2-hydroxycyclohexyl]-6-fluoro-3H-isoindol-1-one?
The canonical SMILES for 2-[(1S,2S,3R)-3-[2-[2-(difluoromethoxy)-6-fluorophenyl]-6-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-2-hydroxycyclohexyl]-6-fluoro-3H-isoindol-1-one is O=C1c2cc(F)ccc2CN1[C@H]1CCC[C@@H](n2c(-c3c(F)cccc3OC(F)F)nc3ccc(-c4ncn[nH]4)cc32)[C@@H]1O.
What is the InChIKey of 2-[(1S,2S,3R)-3-[2-[2-(difluoromethoxy)-6-fluorophenyl]-6-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-2-hydroxycyclohexyl]-6-fluoro-3H-isoindol-1-one?
The InChIKey is IVBPNHITDREIDV-VVZHRXSXSA-N. The full InChI is InChI=1S/C30H24F4N6O3/c31-17-9-7-16-13-39(29(42)18(16)12-17)21-4-2-5-22(26(21)41)40-23-11-15(27-35-14-36-38-27)8-10-20(23)37-28(40)25-19(32)3-1-6-24(25)43-30(33)34/h1,3,6-12,14,21-22,26,30,41H,2,4-5,13H2,(H,35,36,38)/t21-,22+,26+/m0/s1.
What are the key properties of 2-[(1S,2S,3R)-3-[2-[2-(difluoromethoxy)-6-fluorophenyl]-6-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-2-hydroxycyclohexyl]-6-fluoro-3H-isoindol-1-one?
2-[(1S,2S,3R)-3-[2-[2-(difluoromethoxy)-6-fluorophenyl]-6-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-2-hydroxycyclohexyl]-6-fluoro-3H-isoindol-1-one has a molecular weight of 592.55 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,3R)-3-[2-[2-(difluoromethoxy)-6-fluorophenyl]-6-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-2-hydroxycyclohexyl]-6-fluoro-3H-isoindol-1-one is sourced from PubChem (CID 172602096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).