N-[[3-fluoro-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethyl]-3H-benzimidazole-5-carboxamide

C21H14F4N4O2 — CID 71144406

IUPACN-[[3-fluoro-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NC(c1ccc(OC(F)(F)F)c(F)c1)c1ccccn1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C21H14F4N4O2/c22-14-9-12(5-7-18(14)31-21(23,24)25)19(16-3-1-2-8-26-16)29-20(30)13-4-6-15-17(10-13)28-11-27-15/h1-11,19H,(H,27,28)(H,29,30)
InChIKeyZCQCYFZVMCAXRY-UHFFFAOYSA-N
MW430.36 g/mol
LogP4.51
Rot. Bonds5

About N-[[3-fluoro-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethyl]-3H-benzimidazole-5-carboxamide

N-[[3-fluoro-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethyl]-3H-benzimidazole-5-carboxamide (PubChem CID 71144406) has the molecular formula C21H14F4N4O2 and a molecular weight of 430.36 g/mol. Its IUPAC name is N-[[3-fluoro-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethyl]-3H-benzimidazole-5-carboxamide
PubChem CID71144406
Molecular FormulaC21H14F4N4O2
Molecular Weight430.36 g/mol
Exact Mass430.11
IUPAC NameN-[[3-fluoro-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NC(c1ccc(OC(F)(F)F)c(F)c1)c1ccccn1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C21H14F4N4O2/c22-14-9-12(5-7-18(14)31-21(23,24)25)19(16-3-1-2-8-26-16)29-20(30)13-4-6-15-17(10-13)28-11-27-15/h1-11,19H,(H,27,28)(H,29,30)
InChIKeyZCQCYFZVMCAXRY-UHFFFAOYSA-N
XLogP4.51
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[[3-fluoro-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethyl]-3H-benzimidazole-5-carboxamide (CID 71144406) is N-[[3-fluoro-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[[3-fluoro-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[[3-fluoro-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethyl]-3H-benzimidazole-5-carboxamide is O=C(NC(c1ccc(OC(F)(F)F)c(F)c1)c1ccccn1)c1ccc2nc[nH]c2c1.
What is the InChIKey of N-[[3-fluoro-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is ZCQCYFZVMCAXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N4O2/c22-14-9-12(5-7-18(14)31-21(23,24)25)19(16-3-1-2-8-26-16)29-20(30)13-4-6-15-17(10-13)28-11-27-15/h1-11,19H,(H,27,28)(H,29,30).
What are the key properties of N-[[3-fluoro-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethyl]-3H-benzimidazole-5-carboxamide?
N-[[3-fluoro-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 430.36 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 71144406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).