N-(2-acetamidoethyl)-4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxamide

C25H22ClF3N6O3 — CID 22040521

IUPACN-(2-acetamidoethyl)-4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxamide
SMILESCC(=O)NCCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n3C)ccn1
InChIInChI=1S/C25H22ClF3N6O3/c1-14(36)30-9-10-32-23(37)21-13-17(7-8-31-21)38-16-4-6-22-20(12-16)34-24(35(22)2)33-15-3-5-19(26)18(11-15)25(27,28)29/h3-8,11-13H,9-10H2,1-2H3,(H,30,36)(H,32,37)(H,33,34)
InChIKeyKNVGKVHULDWMKD-UHFFFAOYSA-N
MW546.94 g/mol
LogP5.04
Rot. Bonds8

About N-(2-acetamidoethyl)-4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxamide

N-(2-acetamidoethyl)-4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxamide (PubChem CID 22040521) has the molecular formula C25H22ClF3N6O3 and a molecular weight of 546.94 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxamide
PubChem CID22040521
Molecular FormulaC25H22ClF3N6O3
Molecular Weight546.94 g/mol
Exact Mass546.14
IUPAC NameN-(2-acetamidoethyl)-4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxamide
SMILESCC(=O)NCCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n3C)ccn1
InChIInChI=1S/C25H22ClF3N6O3/c1-14(36)30-9-10-32-23(37)21-13-17(7-8-31-21)38-16-4-6-22-20(12-16)34-24(35(22)2)33-15-3-5-19(26)18(11-15)25(27,28)29/h3-8,11-13H,9-10H2,1-2H3,(H,30,36)(H,32,37)(H,33,34)
InChIKeyKNVGKVHULDWMKD-UHFFFAOYSA-N
XLogP5.04
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.94
LogP ≤ 55.04
H-Bond Donors ≤ 53
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 N-(2-acetamidoethyl)-4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxamide (CID 22040521) is N-(2-acetamidoethyl)-4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxamide is CC(=O)NCCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n3C)ccn1.
What is the InChIKey of N-(2-acetamidoethyl)-4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxamide?
The InChIKey is KNVGKVHULDWMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N6O3/c1-14(36)30-9-10-32-23(37)21-13-17(7-8-31-21)38-16-4-6-22-20(12-16)34-24(35(22)2)33-15-3-5-19(26)18(11-15)25(27,28)29/h3-8,11-13H,9-10H2,1-2H3,(H,30,36)(H,32,37)(H,33,34).
What are the key properties of N-(2-acetamidoethyl)-4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxamide?
N-(2-acetamidoethyl)-4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxamide has a molecular weight of 546.94 g/mol, XLogP of 5.04, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxamide is sourced from PubChem (CID 22040521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).