[2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazol-1-yl]-pyridin-4-ylmethanone

C29H18F3N5O — CID 155520638

IUPAC[2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazol-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(C(F)(F)F)cc2)nc2ccccc21
InChIInChI=1S/C29H18F3N5O/c30-29(31,32)21-12-10-19(11-13-21)26-23(18-36(35-26)22-6-2-1-3-7-22)27-34-24-8-4-5-9-25(24)37(27)28(38)20-14-16-33-17-15-20/h1-18H
InChIKeyCETRGPZZSYSDGC-UHFFFAOYSA-N
MW509.49 g/mol
LogP6.66
Rot. Bonds4

About [2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazol-1-yl]-pyridin-4-ylmethanone

[2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazol-1-yl]-pyridin-4-ylmethanone (PubChem CID 155520638) has the molecular formula C29H18F3N5O and a molecular weight of 509.49 g/mol. Its IUPAC name is [2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazol-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazol-1-yl]-pyridin-4-ylmethanone
PubChem CID155520638
Molecular FormulaC29H18F3N5O
Molecular Weight509.49 g/mol
Exact Mass509.15
IUPAC Name[2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazol-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(C(F)(F)F)cc2)nc2ccccc21
InChIInChI=1S/C29H18F3N5O/c30-29(31,32)21-12-10-19(11-13-21)26-23(18-36(35-26)22-6-2-1-3-7-22)27-34-24-8-4-5-9-25(24)37(27)28(38)20-14-16-33-17-15-20/h1-18H
InChIKeyCETRGPZZSYSDGC-UHFFFAOYSA-N
XLogP6.66
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.49
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazol-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazol-1-yl]-pyridin-4-ylmethanone (CID 155520638) is [2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazol-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazol-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazol-1-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(C(F)(F)F)cc2)nc2ccccc21.
What is the InChIKey of [2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazol-1-yl]-pyridin-4-ylmethanone?
The InChIKey is CETRGPZZSYSDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F3N5O/c30-29(31,32)21-12-10-19(11-13-21)26-23(18-36(35-26)22-6-2-1-3-7-22)27-34-24-8-4-5-9-25(24)37(27)28(38)20-14-16-33-17-15-20/h1-18H.
What are the key properties of [2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazol-1-yl]-pyridin-4-ylmethanone?
[2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazol-1-yl]-pyridin-4-ylmethanone has a molecular weight of 509.49 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazol-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 155520638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).