2-[2-[2-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol

C26H23F3N2O — CID 59007873

IUPAC2-[2-[2-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccccc1-c1ccc2nc([C@H]3C[C@H]3c3ccc(C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C26H23F3N2O/c1-25(2,32)21-6-4-3-5-18(21)16-9-12-22-23(13-16)31-24(30-22)20-14-19(20)15-7-10-17(11-8-15)26(27,28)29/h3-13,19-20,32H,14H2,1-2H3,(H,30,31)/t19-,20-/m0/s1
InChIKeyCWSNBNRBBOOWDE-PMACEKPBSA-N
MW436.48 g/mol
LogP6.75
Rot. Bonds4

About 2-[2-[2-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol

2-[2-[2-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol (PubChem CID 59007873) has the molecular formula C26H23F3N2O and a molecular weight of 436.48 g/mol. Its IUPAC name is 2-[2-[2-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[2-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
PubChem CID59007873
Molecular FormulaC26H23F3N2O
Molecular Weight436.48 g/mol
Exact Mass436.18
IUPAC Name2-[2-[2-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccccc1-c1ccc2nc([C@H]3C[C@H]3c3ccc(C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C26H23F3N2O/c1-25(2,32)21-6-4-3-5-18(21)16-9-12-22-23(13-16)31-24(30-22)20-14-19(20)15-7-10-17(11-8-15)26(27,28)29/h3-13,19-20,32H,14H2,1-2H3,(H,30,31)/t19-,20-/m0/s1
InChIKeyCWSNBNRBBOOWDE-PMACEKPBSA-N
XLogP6.75
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.48
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[2-[2-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol (CID 59007873) is 2-[2-[2-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[2-[2-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[2-[2-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol is CC(C)(O)c1ccccc1-c1ccc2nc([C@H]3C[C@H]3c3ccc(C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 2-[2-[2-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
The InChIKey is CWSNBNRBBOOWDE-PMACEKPBSA-N. The full InChI is InChI=1S/C26H23F3N2O/c1-25(2,32)21-6-4-3-5-18(21)16-9-12-22-23(13-16)31-24(30-22)20-14-19(20)15-7-10-17(11-8-15)26(27,28)29/h3-13,19-20,32H,14H2,1-2H3,(H,30,31)/t19-,20-/m0/s1.
What are the key properties of 2-[2-[2-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
2-[2-[2-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol has a molecular weight of 436.48 g/mol, XLogP of 6.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol is sourced from PubChem (CID 59007873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).