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

C25H23ClF3N5O3 — CID 22040431

IUPAC4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(3-methoxypropyl)pyridine-2-carboxamide
SMILESCOCCCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n3C)ccn1
InChIInChI=1S/C25H23ClF3N5O3/c1-34-22-7-5-16(37-17-8-10-30-21(14-17)23(35)31-9-3-11-36-2)13-20(22)33-24(34)32-15-4-6-19(26)18(12-15)25(27,28)29/h4-8,10,12-14H,3,9,11H2,1-2H3,(H,31,35)(H,32,33)
InChIKeyWODURKOGFJJISJ-UHFFFAOYSA-N
MW533.94 g/mol
LogP5.94
Rot. Bonds9

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

4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(3-methoxypropyl)pyridine-2-carboxamide (PubChem CID 22040431) has the molecular formula C25H23ClF3N5O3 and a molecular weight of 533.94 g/mol. Its IUPAC name is 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(3-methoxypropyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(3-methoxypropyl)pyridine-2-carboxamide
PubChem CID22040431
Molecular FormulaC25H23ClF3N5O3
Molecular Weight533.94 g/mol
Exact Mass533.14
IUPAC Name4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(3-methoxypropyl)pyridine-2-carboxamide
SMILESCOCCCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n3C)ccn1
InChIInChI=1S/C25H23ClF3N5O3/c1-34-22-7-5-16(37-17-8-10-30-21(14-17)23(35)31-9-3-11-36-2)13-20(22)33-24(34)32-15-4-6-19(26)18(12-15)25(27,28)29/h4-8,10,12-14H,3,9,11H2,1-2H3,(H,31,35)(H,32,33)
InChIKeyWODURKOGFJJISJ-UHFFFAOYSA-N
XLogP5.94
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.94
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(3-methoxypropyl)pyridine-2-carboxamide?
The IUPAC name of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(3-methoxypropyl)pyridine-2-carboxamide (CID 22040431) is 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(3-methoxypropyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(3-methoxypropyl)pyridine-2-carboxamide?
The canonical SMILES for 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(3-methoxypropyl)pyridine-2-carboxamide is COCCCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n3C)ccn1.
What is the InChIKey of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(3-methoxypropyl)pyridine-2-carboxamide?
The InChIKey is WODURKOGFJJISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N5O3/c1-34-22-7-5-16(37-17-8-10-30-21(14-17)23(35)31-9-3-11-36-2)13-20(22)33-24(34)32-15-4-6-19(26)18(12-15)25(27,28)29/h4-8,10,12-14H,3,9,11H2,1-2H3,(H,31,35)(H,32,33).
What are the key properties of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(3-methoxypropyl)pyridine-2-carboxamide?
4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(3-methoxypropyl)pyridine-2-carboxamide has a molecular weight of 533.94 g/mol, XLogP of 5.94, 9 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-(3-methoxypropyl)pyridine-2-carboxamide is sourced from PubChem (CID 22040431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).