N-[4-methyl-3-(4-oxospiro[3H-1,3-benzoxazine-2,4'-oxane]-7-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C26H22F3N3O4 — CID 163196364

IUPACN-[4-methyl-3-(4-oxospiro[3H-1,3-benzoxazine-2,4'-oxane]-7-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)NC2=O
InChIInChI=1S/C26H22F3N3O4/c1-15-2-4-18(31-23(33)17-6-9-30-22(13-17)26(27,28)29)14-20(15)16-3-5-19-21(12-16)36-25(32-24(19)34)7-10-35-11-8-25/h2-6,9,12-14H,7-8,10-11H2,1H3,(H,31,33)(H,32,34)
InChIKeyPSMRBBKXSFUJFX-UHFFFAOYSA-N
MW497.47 g/mol
LogP4.96
Rot. Bonds3

About N-[4-methyl-3-(4-oxospiro[3H-1,3-benzoxazine-2,4'-oxane]-7-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[4-methyl-3-(4-oxospiro[3H-1,3-benzoxazine-2,4'-oxane]-7-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 163196364) has the molecular formula C26H22F3N3O4 and a molecular weight of 497.47 g/mol. Its IUPAC name is N-[4-methyl-3-(4-oxospiro[3H-1,3-benzoxazine-2,4'-oxane]-7-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-(4-oxospiro[3H-1,3-benzoxazine-2,4'-oxane]-7-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID163196364
Molecular FormulaC26H22F3N3O4
Molecular Weight497.47 g/mol
Exact Mass497.16
IUPAC NameN-[4-methyl-3-(4-oxospiro[3H-1,3-benzoxazine-2,4'-oxane]-7-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)NC2=O
InChIInChI=1S/C26H22F3N3O4/c1-15-2-4-18(31-23(33)17-6-9-30-22(13-17)26(27,28)29)14-20(15)16-3-5-19-21(12-16)36-25(32-24(19)34)7-10-35-11-8-25/h2-6,9,12-14H,7-8,10-11H2,1H3,(H,31,33)(H,32,34)
InChIKeyPSMRBBKXSFUJFX-UHFFFAOYSA-N
XLogP4.96
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 54.96
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-(4-oxospiro[3H-1,3-benzoxazine-2,4'-oxane]-7-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[4-methyl-3-(4-oxospiro[3H-1,3-benzoxazine-2,4'-oxane]-7-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 163196364) is N-[4-methyl-3-(4-oxospiro[3H-1,3-benzoxazine-2,4'-oxane]-7-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[4-methyl-3-(4-oxospiro[3H-1,3-benzoxazine-2,4'-oxane]-7-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[4-methyl-3-(4-oxospiro[3H-1,3-benzoxazine-2,4'-oxane]-7-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)NC2=O.
What is the InChIKey of N-[4-methyl-3-(4-oxospiro[3H-1,3-benzoxazine-2,4'-oxane]-7-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is PSMRBBKXSFUJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O4/c1-15-2-4-18(31-23(33)17-6-9-30-22(13-17)26(27,28)29)14-20(15)16-3-5-19-21(12-16)36-25(32-24(19)34)7-10-35-11-8-25/h2-6,9,12-14H,7-8,10-11H2,1H3,(H,31,33)(H,32,34).
What are the key properties of N-[4-methyl-3-(4-oxospiro[3H-1,3-benzoxazine-2,4'-oxane]-7-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[4-methyl-3-(4-oxospiro[3H-1,3-benzoxazine-2,4'-oxane]-7-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 497.47 g/mol, XLogP of 4.96, 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-(4-oxospiro[3H-1,3-benzoxazine-2,4'-oxane]-7-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 163196364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).