3-(difluoromethyl)-N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-3-methylbenzimidazol-5-yl]-2-methylbenzamide

C25H31F2N3O3 — CID 164588707

IUPAC3-(difluoromethyl)-N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-3-methylbenzimidazol-5-yl]-2-methylbenzamide
SMILESCc1c(C(=O)Nc2cc3c(cc2C(C)(C)O)nc(CCC(C)(C)O)n3C)cccc1C(F)F
InChIInChI=1S/C25H31F2N3O3/c1-14-15(22(26)27)8-7-9-16(14)23(31)29-18-13-20-19(12-17(18)25(4,5)33)28-21(30(20)6)10-11-24(2,3)32/h7-9,12-13,22,32-33H,10-11H2,1-6H3,(H,29,31)
InChIKeyHVKFRYTYSWPQON-UHFFFAOYSA-N
MW459.54 g/mol
LogP5.00
Rot. Bonds7

About 3-(difluoromethyl)-N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-3-methylbenzimidazol-5-yl]-2-methylbenzamide

3-(difluoromethyl)-N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-3-methylbenzimidazol-5-yl]-2-methylbenzamide (PubChem CID 164588707) has the molecular formula C25H31F2N3O3 and a molecular weight of 459.54 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-3-methylbenzimidazol-5-yl]-2-methylbenzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-3-methylbenzimidazol-5-yl]-2-methylbenzamide
PubChem CID164588707
Molecular FormulaC25H31F2N3O3
Molecular Weight459.54 g/mol
Exact Mass459.23
IUPAC Name3-(difluoromethyl)-N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-3-methylbenzimidazol-5-yl]-2-methylbenzamide
SMILESCc1c(C(=O)Nc2cc3c(cc2C(C)(C)O)nc(CCC(C)(C)O)n3C)cccc1C(F)F
InChIInChI=1S/C25H31F2N3O3/c1-14-15(22(26)27)8-7-9-16(14)23(31)29-18-13-20-19(12-17(18)25(4,5)33)28-21(30(20)6)10-11-24(2,3)32/h7-9,12-13,22,32-33H,10-11H2,1-6H3,(H,29,31)
InChIKeyHVKFRYTYSWPQON-UHFFFAOYSA-N
XLogP5.00
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-3-methylbenzimidazol-5-yl]-2-methylbenzamide?
The IUPAC name of 3-(difluoromethyl)-N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-3-methylbenzimidazol-5-yl]-2-methylbenzamide (CID 164588707) is 3-(difluoromethyl)-N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-3-methylbenzimidazol-5-yl]-2-methylbenzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-3-methylbenzimidazol-5-yl]-2-methylbenzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-3-methylbenzimidazol-5-yl]-2-methylbenzamide is Cc1c(C(=O)Nc2cc3c(cc2C(C)(C)O)nc(CCC(C)(C)O)n3C)cccc1C(F)F.
What is the InChIKey of 3-(difluoromethyl)-N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-3-methylbenzimidazol-5-yl]-2-methylbenzamide?
The InChIKey is HVKFRYTYSWPQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N3O3/c1-14-15(22(26)27)8-7-9-16(14)23(31)29-18-13-20-19(12-17(18)25(4,5)33)28-21(30(20)6)10-11-24(2,3)32/h7-9,12-13,22,32-33H,10-11H2,1-6H3,(H,29,31).
What are the key properties of 3-(difluoromethyl)-N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-3-methylbenzimidazol-5-yl]-2-methylbenzamide?
3-(difluoromethyl)-N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-3-methylbenzimidazol-5-yl]-2-methylbenzamide has a molecular weight of 459.54 g/mol, XLogP of 5.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-3-methylbenzimidazol-5-yl]-2-methylbenzamide is sourced from PubChem (CID 164588707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).