1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]benzimidazole-4-carboxamide

C25H21F4N5O2 — CID 67207570

IUPAC1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]benzimidazole-4-carboxamide
SMILESO=C(Nc1ccc(CN2CCOCC2)cn1)c1cccc2c1ncn2-c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C25H21F4N5O2/c26-17-5-6-19(25(27,28)29)21(12-17)34-15-31-23-18(2-1-3-20(23)34)24(35)32-22-7-4-16(13-30-22)14-33-8-10-36-11-9-33/h1-7,12-13,15H,8-11,14H2,(H,30,32,35)
InChIKeyKDYWPWLPZWFEJF-UHFFFAOYSA-N
MW499.47 g/mol
LogP4.66
Rot. Bonds5

About 1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]benzimidazole-4-carboxamide

1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]benzimidazole-4-carboxamide (PubChem CID 67207570) has the molecular formula C25H21F4N5O2 and a molecular weight of 499.47 g/mol. Its IUPAC name is 1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]benzimidazole-4-carboxamide.

Molecular Properties

Compound Name1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]benzimidazole-4-carboxamide
PubChem CID67207570
Molecular FormulaC25H21F4N5O2
Molecular Weight499.47 g/mol
Exact Mass499.16
IUPAC Name1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]benzimidazole-4-carboxamide
SMILESO=C(Nc1ccc(CN2CCOCC2)cn1)c1cccc2c1ncn2-c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C25H21F4N5O2/c26-17-5-6-19(25(27,28)29)21(12-17)34-15-31-23-18(2-1-3-20(23)34)24(35)32-22-7-4-16(13-30-22)14-33-8-10-36-11-9-33/h1-7,12-13,15H,8-11,14H2,(H,30,32,35)
InChIKeyKDYWPWLPZWFEJF-UHFFFAOYSA-N
XLogP4.66
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.47
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]benzimidazole-4-carboxamide?
The IUPAC name of 1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]benzimidazole-4-carboxamide (CID 67207570) is 1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]benzimidazole-4-carboxamide.
What is the SMILES notation for 1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]benzimidazole-4-carboxamide?
The canonical SMILES for 1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]benzimidazole-4-carboxamide is O=C(Nc1ccc(CN2CCOCC2)cn1)c1cccc2c1ncn2-c1cc(F)ccc1C(F)(F)F.
What is the InChIKey of 1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]benzimidazole-4-carboxamide?
The InChIKey is KDYWPWLPZWFEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N5O2/c26-17-5-6-19(25(27,28)29)21(12-17)34-15-31-23-18(2-1-3-20(23)34)24(35)32-22-7-4-16(13-30-22)14-33-8-10-36-11-9-33/h1-7,12-13,15H,8-11,14H2,(H,30,32,35).
What are the key properties of 1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]benzimidazole-4-carboxamide?
1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]benzimidazole-4-carboxamide has a molecular weight of 499.47 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]benzimidazole-4-carboxamide is sourced from PubChem (CID 67207570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).