N-(4-methyl-3-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-oxane]-8-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide

C27H26F3N3O3 — CID 166631216

IUPACN-(4-methyl-3-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-oxane]-8-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CNC2
InChIInChI=1S/C27H26F3N3O3/c1-17-2-5-21(33-25(34)19-6-9-32-24(13-19)27(28,29)30)14-22(17)18-3-4-20-15-31-16-26(36-23(20)12-18)7-10-35-11-8-26/h2-6,9,12-14,31H,7-8,10-11,15-16H2,1H3,(H,33,34)
InChIKeyGXEPTJRUPJBHAM-UHFFFAOYSA-N
MW497.52 g/mol
LogP5.36
Rot. Bonds3

About N-(4-methyl-3-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-oxane]-8-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide

N-(4-methyl-3-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-oxane]-8-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 166631216) has the molecular formula C27H26F3N3O3 and a molecular weight of 497.52 g/mol. Its IUPAC name is N-(4-methyl-3-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-oxane]-8-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-3-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-oxane]-8-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID166631216
Molecular FormulaC27H26F3N3O3
Molecular Weight497.52 g/mol
Exact Mass497.19
IUPAC NameN-(4-methyl-3-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-oxane]-8-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CNC2
InChIInChI=1S/C27H26F3N3O3/c1-17-2-5-21(33-25(34)19-6-9-32-24(13-19)27(28,29)30)14-22(17)18-3-4-20-15-31-16-26(36-23(20)12-18)7-10-35-11-8-26/h2-6,9,12-14,31H,7-8,10-11,15-16H2,1H3,(H,33,34)
InChIKeyGXEPTJRUPJBHAM-UHFFFAOYSA-N
XLogP5.36
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-oxane]-8-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-(4-methyl-3-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-oxane]-8-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide (CID 166631216) is N-(4-methyl-3-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-oxane]-8-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-(4-methyl-3-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-oxane]-8-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-(4-methyl-3-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-oxane]-8-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CNC2.
What is the InChIKey of N-(4-methyl-3-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-oxane]-8-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is GXEPTJRUPJBHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O3/c1-17-2-5-21(33-25(34)19-6-9-32-24(13-19)27(28,29)30)14-22(17)18-3-4-20-15-31-16-26(36-23(20)12-18)7-10-35-11-8-26/h2-6,9,12-14,31H,7-8,10-11,15-16H2,1H3,(H,33,34).
What are the key properties of N-(4-methyl-3-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-oxane]-8-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide?
N-(4-methyl-3-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-oxane]-8-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 497.52 g/mol, XLogP of 5.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-oxane]-8-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 166631216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).