6-(2-methylbenzimidazol-1-yl)-3-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine

C20H14F3N5O2 — CID 118094915

IUPAC6-(2-methylbenzimidazol-1-yl)-3-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine
SMILESCc1nc2ccccc2n1-c1ccc([N+](=O)[O-])c(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C20H14F3N5O2/c1-12-24-15-4-2-3-5-16(15)27(12)18-11-10-17(28(29)30)19(26-18)25-14-8-6-13(7-9-14)20(21,22)23/h2-11H,1H3,(H,25,26)
InChIKeyKZXROGPRMHWNPZ-UHFFFAOYSA-N
MW413.36 g/mol
LogP5.40
Rot. Bonds4

About 6-(2-methylbenzimidazol-1-yl)-3-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine

6-(2-methylbenzimidazol-1-yl)-3-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine (PubChem CID 118094915) has the molecular formula C20H14F3N5O2 and a molecular weight of 413.36 g/mol. Its IUPAC name is 6-(2-methylbenzimidazol-1-yl)-3-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine.

Molecular Properties

Compound Name6-(2-methylbenzimidazol-1-yl)-3-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine
PubChem CID118094915
Molecular FormulaC20H14F3N5O2
Molecular Weight413.36 g/mol
Exact Mass413.11
IUPAC Name6-(2-methylbenzimidazol-1-yl)-3-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine
SMILESCc1nc2ccccc2n1-c1ccc([N+](=O)[O-])c(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C20H14F3N5O2/c1-12-24-15-4-2-3-5-16(15)27(12)18-11-10-17(28(29)30)19(26-18)25-14-8-6-13(7-9-14)20(21,22)23/h2-11H,1H3,(H,25,26)
InChIKeyKZXROGPRMHWNPZ-UHFFFAOYSA-N
XLogP5.40
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.36
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylbenzimidazol-1-yl)-3-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine?
The IUPAC name of 6-(2-methylbenzimidazol-1-yl)-3-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine (CID 118094915) is 6-(2-methylbenzimidazol-1-yl)-3-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine.
What is the SMILES notation for 6-(2-methylbenzimidazol-1-yl)-3-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine?
The canonical SMILES for 6-(2-methylbenzimidazol-1-yl)-3-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine is Cc1nc2ccccc2n1-c1ccc([N+](=O)[O-])c(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 6-(2-methylbenzimidazol-1-yl)-3-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine?
The InChIKey is KZXROGPRMHWNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O2/c1-12-24-15-4-2-3-5-16(15)27(12)18-11-10-17(28(29)30)19(26-18)25-14-8-6-13(7-9-14)20(21,22)23/h2-11H,1H3,(H,25,26).
What are the key properties of 6-(2-methylbenzimidazol-1-yl)-3-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine?
6-(2-methylbenzimidazol-1-yl)-3-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine has a molecular weight of 413.36 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylbenzimidazol-1-yl)-3-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine is sourced from PubChem (CID 118094915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).