4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide

C28H22ClF3N6O2 — CID 22040423

IUPAC4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide
SMILESCn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)nc2cc(Oc3ccnc(C(=O)NCCc4ccncc4)c3)ccc21
InChIInChI=1S/C28H22ClF3N6O2/c1-38-25-5-3-19(15-23(25)37-27(38)36-18-2-4-22(29)21(14-18)28(30,31)32)40-20-9-13-34-24(16-20)26(39)35-12-8-17-6-10-33-11-7-17/h2-7,9-11,13-16H,8,12H2,1H3,(H,35,39)(H,36,37)
InChIKeyPHTUDKLXEHFFSE-UHFFFAOYSA-N
MW566.97 g/mol
LogP6.54
Rot. Bonds8

About 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide

4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide (PubChem CID 22040423) has the molecular formula C28H22ClF3N6O2 and a molecular weight of 566.97 g/mol. Its IUPAC name is 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide
PubChem CID22040423
Molecular FormulaC28H22ClF3N6O2
Molecular Weight566.97 g/mol
Exact Mass566.14
IUPAC Name4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide
SMILESCn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)nc2cc(Oc3ccnc(C(=O)NCCc4ccncc4)c3)ccc21
InChIInChI=1S/C28H22ClF3N6O2/c1-38-25-5-3-19(15-23(25)37-27(38)36-18-2-4-22(29)21(14-18)28(30,31)32)40-20-9-13-34-24(16-20)26(39)35-12-8-17-6-10-33-11-7-17/h2-7,9-11,13-16H,8,12H2,1H3,(H,35,39)(H,36,37)
InChIKeyPHTUDKLXEHFFSE-UHFFFAOYSA-N
XLogP6.54
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.97
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide?
The IUPAC name of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide (CID 22040423) is 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide?
The canonical SMILES for 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide is Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)nc2cc(Oc3ccnc(C(=O)NCCc4ccncc4)c3)ccc21.
What is the InChIKey of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide?
The InChIKey is PHTUDKLXEHFFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF3N6O2/c1-38-25-5-3-19(15-23(25)37-27(38)36-18-2-4-22(29)21(14-18)28(30,31)32)40-20-9-13-34-24(16-20)26(39)35-12-8-17-6-10-33-11-7-17/h2-7,9-11,13-16H,8,12H2,1H3,(H,35,39)(H,36,37).
What are the key properties of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide?
4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide has a molecular weight of 566.97 g/mol, XLogP of 6.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide is sourced from PubChem (CID 22040423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).