1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]-N-(3-hydroxypropyl)azetidine-3-carboxamide

C24H28F3N3O3 — CID 118324977

IUPAC1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]-N-(3-hydroxypropyl)azetidine-3-carboxamide
SMILESCC1(C)CN(c2cccc(N3CC(C(=O)NCCCO)C3)c2)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C24H28F3N3O3/c1-23(2)15-30(20-8-7-17(24(25,26)27)11-21(20)33-23)19-6-3-5-18(12-19)29-13-16(14-29)22(32)28-9-4-10-31/h3,5-8,11-12,16,31H,4,9-10,13-15H2,1-2H3,(H,28,32)
InChIKeyXFPXMAMWESUGHG-UHFFFAOYSA-N
MW463.50 g/mol
LogP3.95
Rot. Bonds6

About 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]-N-(3-hydroxypropyl)azetidine-3-carboxamide

1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]-N-(3-hydroxypropyl)azetidine-3-carboxamide (PubChem CID 118324977) has the molecular formula C24H28F3N3O3 and a molecular weight of 463.50 g/mol. Its IUPAC name is 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]-N-(3-hydroxypropyl)azetidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]-N-(3-hydroxypropyl)azetidine-3-carboxamide
PubChem CID118324977
Molecular FormulaC24H28F3N3O3
Molecular Weight463.50 g/mol
Exact Mass463.21
IUPAC Name1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]-N-(3-hydroxypropyl)azetidine-3-carboxamide
SMILESCC1(C)CN(c2cccc(N3CC(C(=O)NCCCO)C3)c2)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C24H28F3N3O3/c1-23(2)15-30(20-8-7-17(24(25,26)27)11-21(20)33-23)19-6-3-5-18(12-19)29-13-16(14-29)22(32)28-9-4-10-31/h3,5-8,11-12,16,31H,4,9-10,13-15H2,1-2H3,(H,28,32)
InChIKeyXFPXMAMWESUGHG-UHFFFAOYSA-N
XLogP3.95
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]-N-(3-hydroxypropyl)azetidine-3-carboxamide?
The IUPAC name of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]-N-(3-hydroxypropyl)azetidine-3-carboxamide (CID 118324977) is 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]-N-(3-hydroxypropyl)azetidine-3-carboxamide.
What is the SMILES notation for 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]-N-(3-hydroxypropyl)azetidine-3-carboxamide?
The canonical SMILES for 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]-N-(3-hydroxypropyl)azetidine-3-carboxamide is CC1(C)CN(c2cccc(N3CC(C(=O)NCCCO)C3)c2)c2ccc(C(F)(F)F)cc2O1.
What is the InChIKey of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]-N-(3-hydroxypropyl)azetidine-3-carboxamide?
The InChIKey is XFPXMAMWESUGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O3/c1-23(2)15-30(20-8-7-17(24(25,26)27)11-21(20)33-23)19-6-3-5-18(12-19)29-13-16(14-29)22(32)28-9-4-10-31/h3,5-8,11-12,16,31H,4,9-10,13-15H2,1-2H3,(H,28,32).
What are the key properties of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]-N-(3-hydroxypropyl)azetidine-3-carboxamide?
1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]-N-(3-hydroxypropyl)azetidine-3-carboxamide has a molecular weight of 463.50 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]-N-(3-hydroxypropyl)azetidine-3-carboxamide is sourced from PubChem (CID 118324977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).