[2-fluoro-4-(trifluoromethyl)phenyl]-[8-(2-methyl-3H-benzimidazol-5-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone

C26H21F4N3O — CID 59604464

IUPAC[2-fluoro-4-(trifluoromethyl)phenyl]-[8-(2-methyl-3H-benzimidazol-5-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(C(F)(F)F)cc3F)CCC4)cc2[nH]1
InChIInChI=1S/C26H21F4N3O/c1-15-31-23-9-6-18(12-24(23)32-15)17-5-4-16-3-2-10-33(14-19(16)11-17)25(34)21-8-7-20(13-22(21)27)26(28,29)30/h4-9,11-13H,2-3,10,14H2,1H3,(H,31,32)
InChIKeyOZSOADHLFCODFI-UHFFFAOYSA-N
MW467.47 g/mol
LogP6.28
Rot. Bonds2

About [2-fluoro-4-(trifluoromethyl)phenyl]-[8-(2-methyl-3H-benzimidazol-5-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone

[2-fluoro-4-(trifluoromethyl)phenyl]-[8-(2-methyl-3H-benzimidazol-5-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone (PubChem CID 59604464) has the molecular formula C26H21F4N3O and a molecular weight of 467.47 g/mol. Its IUPAC name is [2-fluoro-4-(trifluoromethyl)phenyl]-[8-(2-methyl-3H-benzimidazol-5-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-4-(trifluoromethyl)phenyl]-[8-(2-methyl-3H-benzimidazol-5-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone
PubChem CID59604464
Molecular FormulaC26H21F4N3O
Molecular Weight467.47 g/mol
Exact Mass467.16
IUPAC Name[2-fluoro-4-(trifluoromethyl)phenyl]-[8-(2-methyl-3H-benzimidazol-5-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(C(F)(F)F)cc3F)CCC4)cc2[nH]1
InChIInChI=1S/C26H21F4N3O/c1-15-31-23-9-6-18(12-24(23)32-15)17-5-4-16-3-2-10-33(14-19(16)11-17)25(34)21-8-7-20(13-22(21)27)26(28,29)30/h4-9,11-13H,2-3,10,14H2,1H3,(H,31,32)
InChIKeyOZSOADHLFCODFI-UHFFFAOYSA-N
XLogP6.28
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.47
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(trifluoromethyl)phenyl]-[8-(2-methyl-3H-benzimidazol-5-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone?
The IUPAC name of [2-fluoro-4-(trifluoromethyl)phenyl]-[8-(2-methyl-3H-benzimidazol-5-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone (CID 59604464) is [2-fluoro-4-(trifluoromethyl)phenyl]-[8-(2-methyl-3H-benzimidazol-5-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone.
What is the SMILES notation for [2-fluoro-4-(trifluoromethyl)phenyl]-[8-(2-methyl-3H-benzimidazol-5-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone?
The canonical SMILES for [2-fluoro-4-(trifluoromethyl)phenyl]-[8-(2-methyl-3H-benzimidazol-5-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone is Cc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(C(F)(F)F)cc3F)CCC4)cc2[nH]1.
What is the InChIKey of [2-fluoro-4-(trifluoromethyl)phenyl]-[8-(2-methyl-3H-benzimidazol-5-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone?
The InChIKey is OZSOADHLFCODFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N3O/c1-15-31-23-9-6-18(12-24(23)32-15)17-5-4-16-3-2-10-33(14-19(16)11-17)25(34)21-8-7-20(13-22(21)27)26(28,29)30/h4-9,11-13H,2-3,10,14H2,1H3,(H,31,32).
What are the key properties of [2-fluoro-4-(trifluoromethyl)phenyl]-[8-(2-methyl-3H-benzimidazol-5-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone?
[2-fluoro-4-(trifluoromethyl)phenyl]-[8-(2-methyl-3H-benzimidazol-5-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone has a molecular weight of 467.47 g/mol, XLogP of 6.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(trifluoromethyl)phenyl]-[8-(2-methyl-3H-benzimidazol-5-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone is sourced from PubChem (CID 59604464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).