N-[3-[5-(2-hydroxyethyl)-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-8-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C29H28F3N3O5 — CID 166636260

IUPACN-[3-[5-(2-hydroxyethyl)-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-8-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2CCO
InChIInChI=1S/C29H28F3N3O5/c1-18-2-4-21(34-27(38)20-6-9-33-25(15-20)29(30,31)32)16-22(18)19-3-5-23-24(14-19)40-28(7-12-39-13-8-28)17-26(37)35(23)10-11-36/h2-6,9,14-16,36H,7-8,10-13,17H2,1H3,(H,34,38)
InChIKeyMVNTXFYJDTYIDW-UHFFFAOYSA-N
MW555.55 g/mol
LogP4.99
Rot. Bonds5

About N-[3-[5-(2-hydroxyethyl)-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-8-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-[5-(2-hydroxyethyl)-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-8-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 166636260) has the molecular formula C29H28F3N3O5 and a molecular weight of 555.55 g/mol. Its IUPAC name is N-[3-[5-(2-hydroxyethyl)-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-8-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[5-(2-hydroxyethyl)-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-8-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID166636260
Molecular FormulaC29H28F3N3O5
Molecular Weight555.55 g/mol
Exact Mass555.20
IUPAC NameN-[3-[5-(2-hydroxyethyl)-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-8-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2CCO
InChIInChI=1S/C29H28F3N3O5/c1-18-2-4-21(34-27(38)20-6-9-33-25(15-20)29(30,31)32)16-22(18)19-3-5-23-24(14-19)40-28(7-12-39-13-8-28)17-26(37)35(23)10-11-36/h2-6,9,14-16,36H,7-8,10-13,17H2,1H3,(H,34,38)
InChIKeyMVNTXFYJDTYIDW-UHFFFAOYSA-N
XLogP4.99
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.55
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-hydroxyethyl)-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-8-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[5-(2-hydroxyethyl)-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-8-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 166636260) is N-[3-[5-(2-hydroxyethyl)-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-8-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[5-(2-hydroxyethyl)-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-8-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[5-(2-hydroxyethyl)-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-8-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2CCO.
What is the InChIKey of N-[3-[5-(2-hydroxyethyl)-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-8-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is MVNTXFYJDTYIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O5/c1-18-2-4-21(34-27(38)20-6-9-33-25(15-20)29(30,31)32)16-22(18)19-3-5-23-24(14-19)40-28(7-12-39-13-8-28)17-26(37)35(23)10-11-36/h2-6,9,14-16,36H,7-8,10-13,17H2,1H3,(H,34,38).
What are the key properties of N-[3-[5-(2-hydroxyethyl)-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-8-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[5-(2-hydroxyethyl)-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-8-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 555.55 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-hydroxyethyl)-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-8-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 166636260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).