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

C27H26F3N3O3 — CID 166633359

IUPACN-(4-methyl-3-spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-oxane]-8-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCN2)CCOCC1
InChIInChI=1S/C27H26F3N3O3/c1-17-2-4-20(33-25(34)19-6-10-32-24(15-19)27(28,29)30)16-21(17)18-3-5-22-23(14-18)36-26(7-11-31-22)8-12-35-13-9-26/h2-6,10,14-16,31H,7-9,11-13H2,1H3,(H,33,34)
InChIKeyXOPRFSYEDZZPIV-UHFFFAOYSA-N
MW497.52 g/mol
LogP6.07
Rot. Bonds3

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

N-(4-methyl-3-spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-oxane]-8-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 166633359) 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-1,5-benzoxazepine-2,4'-oxane]-8-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-3-spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-oxane]-8-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID166633359
Molecular FormulaC27H26F3N3O3
Molecular Weight497.52 g/mol
Exact Mass497.19
IUPAC NameN-(4-methyl-3-spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-oxane]-8-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCN2)CCOCC1
InChIInChI=1S/C27H26F3N3O3/c1-17-2-4-20(33-25(34)19-6-10-32-24(15-19)27(28,29)30)16-21(17)18-3-5-22-23(14-18)36-26(7-11-31-22)8-12-35-13-9-26/h2-6,10,14-16,31H,7-9,11-13H2,1H3,(H,33,34)
InChIKeyXOPRFSYEDZZPIV-UHFFFAOYSA-N
XLogP6.07
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 ≤ 56.07
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-1,5-benzoxazepine-2,4'-oxane]-8-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-(4-methyl-3-spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-oxane]-8-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide (CID 166633359) is N-(4-methyl-3-spiro[4,5-dihydro-3H-1,5-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-1,5-benzoxazepine-2,4'-oxane]-8-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-(4-methyl-3-spiro[4,5-dihydro-3H-1,5-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(CCN2)CCOCC1.
What is the InChIKey of N-(4-methyl-3-spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-oxane]-8-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is XOPRFSYEDZZPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O3/c1-17-2-4-20(33-25(34)19-6-10-32-24(15-19)27(28,29)30)16-21(17)18-3-5-22-23(14-18)36-26(7-11-31-22)8-12-35-13-9-26/h2-6,10,14-16,31H,7-9,11-13H2,1H3,(H,33,34).
What are the key properties of N-(4-methyl-3-spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-oxane]-8-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide?
N-(4-methyl-3-spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-oxane]-8-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 497.52 g/mol, XLogP of 6.07, 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-1,5-benzoxazepine-2,4'-oxane]-8-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 166633359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).