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

C25H24ClF3N6O2 — CID 22040394

IUPAC4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide
SMILESCN(C)CCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n3C)ccn1
InChIInChI=1S/C25H24ClF3N6O2/c1-34(2)11-10-31-23(36)21-14-17(8-9-30-21)37-16-5-7-22-20(13-16)33-24(35(22)3)32-15-4-6-19(26)18(12-15)25(27,28)29/h4-9,12-14H,10-11H2,1-3H3,(H,31,36)(H,32,33)
InChIKeyQHWJMPKIUBOXLY-UHFFFAOYSA-N
MW532.95 g/mol
LogP5.47
Rot. Bonds8

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

4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide (PubChem CID 22040394) has the molecular formula C25H24ClF3N6O2 and a molecular weight of 532.95 g/mol. Its IUPAC name is 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide
PubChem CID22040394
Molecular FormulaC25H24ClF3N6O2
Molecular Weight532.95 g/mol
Exact Mass532.16
IUPAC Name4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide
SMILESCN(C)CCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n3C)ccn1
InChIInChI=1S/C25H24ClF3N6O2/c1-34(2)11-10-31-23(36)21-14-17(8-9-30-21)37-16-5-7-22-20(13-16)33-24(35(22)3)32-15-4-6-19(26)18(12-15)25(27,28)29/h4-9,12-14H,10-11H2,1-3H3,(H,31,36)(H,32,33)
InChIKeyQHWJMPKIUBOXLY-UHFFFAOYSA-N
XLogP5.47
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.95
LogP ≤ 55.47
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-(dimethylamino)ethyl]pyridine-2-carboxamide?
The IUPAC name of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide (CID 22040394) is 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide is CN(C)CCNC(=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-[2-(dimethylamino)ethyl]pyridine-2-carboxamide?
The InChIKey is QHWJMPKIUBOXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N6O2/c1-34(2)11-10-31-23(36)21-14-17(8-9-30-21)37-16-5-7-22-20(13-16)33-24(35(22)3)32-15-4-6-19(26)18(12-15)25(27,28)29/h4-9,12-14H,10-11H2,1-3H3,(H,31,36)(H,32,33).
What are the key properties of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide?
4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide has a molecular weight of 532.95 g/mol, XLogP of 5.47, 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-(dimethylamino)ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 22040394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).