N-[4-chloro-3-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

C27H25ClF3N5O2 — CID 11577494

IUPACN-[4-chloro-3-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3n2CCN2CCOCC2)c1
InChIInChI=1S/C27H25ClF3N5O2/c1-17-19(7-9-24(32-17)27(29,30)31)26(37)33-18-6-8-21(28)20(16-18)25-34-22-4-2-3-5-23(22)36(25)11-10-35-12-14-38-15-13-35/h2-9,16H,10-15H2,1H3,(H,33,37)
InChIKeyOEVJRUSBCPVWIR-UHFFFAOYSA-N
MW543.98 g/mol
LogP5.66
Rot. Bonds6

About N-[4-chloro-3-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

N-[4-chloro-3-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 11577494) has the molecular formula C27H25ClF3N5O2 and a molecular weight of 543.98 g/mol. Its IUPAC name is N-[4-chloro-3-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID11577494
Molecular FormulaC27H25ClF3N5O2
Molecular Weight543.98 g/mol
Exact Mass543.16
IUPAC NameN-[4-chloro-3-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3n2CCN2CCOCC2)c1
InChIInChI=1S/C27H25ClF3N5O2/c1-17-19(7-9-24(32-17)27(29,30)31)26(37)33-18-6-8-21(28)20(16-18)25-34-22-4-2-3-5-23(22)36(25)11-10-35-12-14-38-15-13-35/h2-9,16H,10-15H2,1H3,(H,33,37)
InChIKeyOEVJRUSBCPVWIR-UHFFFAOYSA-N
XLogP5.66
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.98
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[4-chloro-3-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (CID 11577494) is N-[4-chloro-3-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-chloro-3-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-chloro-3-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3n2CCN2CCOCC2)c1.
What is the InChIKey of N-[4-chloro-3-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is OEVJRUSBCPVWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N5O2/c1-17-19(7-9-24(32-17)27(29,30)31)26(37)33-18-6-8-21(28)20(16-18)25-34-22-4-2-3-5-23(22)36(25)11-10-35-12-14-38-15-13-35/h2-9,16H,10-15H2,1H3,(H,33,37).
What are the key properties of N-[4-chloro-3-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[4-chloro-3-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 543.98 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 11577494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).