1-[2-fluoro-5-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]-3-[2-[1-(trifluoromethyl)cyclopropyl]-3H-benzimidazol-5-yl]propan-2-one

C23H22F4N2O3 — CID 165088657

IUPAC1-[2-fluoro-5-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]-3-[2-[1-(trifluoromethyl)cyclopropyl]-3H-benzimidazol-5-yl]propan-2-one
SMILESCC(C)(O)c1cc(F)c(CC(=O)Cc2ccc3nc(C4(C(F)(F)F)CC4)[nH]c3c2)cc1O
InChIInChI=1S/C23H22F4N2O3/c1-21(2,32)15-11-16(24)13(10-19(15)31)9-14(30)7-12-3-4-17-18(8-12)29-20(28-17)22(5-6-22)23(25,26)27/h3-4,8,10-11,31-32H,5-7,9H2,1-2H3,(H,28,29)
InChIKeyWIEUUHDLDBLRBW-UHFFFAOYSA-N
MW450.43 g/mol
LogP4.58
Rot. Bonds6

About 1-[2-fluoro-5-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]-3-[2-[1-(trifluoromethyl)cyclopropyl]-3H-benzimidazol-5-yl]propan-2-one

1-[2-fluoro-5-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]-3-[2-[1-(trifluoromethyl)cyclopropyl]-3H-benzimidazol-5-yl]propan-2-one (PubChem CID 165088657) has the molecular formula C23H22F4N2O3 and a molecular weight of 450.43 g/mol. Its IUPAC name is 1-[2-fluoro-5-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]-3-[2-[1-(trifluoromethyl)cyclopropyl]-3H-benzimidazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[2-fluoro-5-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]-3-[2-[1-(trifluoromethyl)cyclopropyl]-3H-benzimidazol-5-yl]propan-2-one
PubChem CID165088657
Molecular FormulaC23H22F4N2O3
Molecular Weight450.43 g/mol
Exact Mass450.16
IUPAC Name1-[2-fluoro-5-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]-3-[2-[1-(trifluoromethyl)cyclopropyl]-3H-benzimidazol-5-yl]propan-2-one
SMILESCC(C)(O)c1cc(F)c(CC(=O)Cc2ccc3nc(C4(C(F)(F)F)CC4)[nH]c3c2)cc1O
InChIInChI=1S/C23H22F4N2O3/c1-21(2,32)15-11-16(24)13(10-19(15)31)9-14(30)7-12-3-4-17-18(8-12)29-20(28-17)22(5-6-22)23(25,26)27/h3-4,8,10-11,31-32H,5-7,9H2,1-2H3,(H,28,29)
InChIKeyWIEUUHDLDBLRBW-UHFFFAOYSA-N
XLogP4.58
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]-3-[2-[1-(trifluoromethyl)cyclopropyl]-3H-benzimidazol-5-yl]propan-2-one?
The IUPAC name of 1-[2-fluoro-5-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]-3-[2-[1-(trifluoromethyl)cyclopropyl]-3H-benzimidazol-5-yl]propan-2-one (CID 165088657) is 1-[2-fluoro-5-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]-3-[2-[1-(trifluoromethyl)cyclopropyl]-3H-benzimidazol-5-yl]propan-2-one.
What is the SMILES notation for 1-[2-fluoro-5-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]-3-[2-[1-(trifluoromethyl)cyclopropyl]-3H-benzimidazol-5-yl]propan-2-one?
The canonical SMILES for 1-[2-fluoro-5-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]-3-[2-[1-(trifluoromethyl)cyclopropyl]-3H-benzimidazol-5-yl]propan-2-one is CC(C)(O)c1cc(F)c(CC(=O)Cc2ccc3nc(C4(C(F)(F)F)CC4)[nH]c3c2)cc1O.
What is the InChIKey of 1-[2-fluoro-5-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]-3-[2-[1-(trifluoromethyl)cyclopropyl]-3H-benzimidazol-5-yl]propan-2-one?
The InChIKey is WIEUUHDLDBLRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N2O3/c1-21(2,32)15-11-16(24)13(10-19(15)31)9-14(30)7-12-3-4-17-18(8-12)29-20(28-17)22(5-6-22)23(25,26)27/h3-4,8,10-11,31-32H,5-7,9H2,1-2H3,(H,28,29).
What are the key properties of 1-[2-fluoro-5-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]-3-[2-[1-(trifluoromethyl)cyclopropyl]-3H-benzimidazol-5-yl]propan-2-one?
1-[2-fluoro-5-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]-3-[2-[1-(trifluoromethyl)cyclopropyl]-3H-benzimidazol-5-yl]propan-2-one has a molecular weight of 450.43 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]-3-[2-[1-(trifluoromethyl)cyclopropyl]-3H-benzimidazol-5-yl]propan-2-one is sourced from PubChem (CID 165088657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).