2-[1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidin-3-yl]-N,N-dimethylethanamine;formamide

C25H33F3N4O2 — CID 126645517

IUPAC2-[1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidin-3-yl]-N,N-dimethylethanamine;formamide
SMILESCN(C)CCC1CN(c2cccc(N3CC(C)(C)Oc4cc(C(F)(F)F)ccc43)c2)C1.NC=O
InChIInChI=1S/C24H30F3N3O.CH3NO/c1-23(2)16-30(21-9-8-18(24(25,26)27)12-22(21)31-23)20-7-5-6-19(13-20)29-14-17(15-29)10-11-28(3)4;2-1-3/h5-9,12-13,17H,10-11,14-16H2,1-4H3;1H,(H2,2,3)
InChIKeyIAHAJWVSCMJDLC-UHFFFAOYSA-N
MW478.56 g/mol
LogP4.50
Rot. Bonds5

About 2-[1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidin-3-yl]-N,N-dimethylethanamine;formamide

2-[1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidin-3-yl]-N,N-dimethylethanamine;formamide (PubChem CID 126645517) has the molecular formula C25H33F3N4O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 2-[1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidin-3-yl]-N,N-dimethylethanamine;formamide.

Molecular Properties

Compound Name2-[1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidin-3-yl]-N,N-dimethylethanamine;formamide
PubChem CID126645517
Molecular FormulaC25H33F3N4O2
Molecular Weight478.56 g/mol
Exact Mass478.26
IUPAC Name2-[1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidin-3-yl]-N,N-dimethylethanamine;formamide
SMILESCN(C)CCC1CN(c2cccc(N3CC(C)(C)Oc4cc(C(F)(F)F)ccc43)c2)C1.NC=O
InChIInChI=1S/C24H30F3N3O.CH3NO/c1-23(2)16-30(21-9-8-18(24(25,26)27)12-22(21)31-23)20-7-5-6-19(13-20)29-14-17(15-29)10-11-28(3)4;2-1-3/h5-9,12-13,17H,10-11,14-16H2,1-4H3;1H,(H2,2,3)
InChIKeyIAHAJWVSCMJDLC-UHFFFAOYSA-N
XLogP4.50
TPSA62.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidin-3-yl]-N,N-dimethylethanamine;formamide?
The IUPAC name of 2-[1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidin-3-yl]-N,N-dimethylethanamine;formamide (CID 126645517) is 2-[1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidin-3-yl]-N,N-dimethylethanamine;formamide.
What is the SMILES notation for 2-[1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidin-3-yl]-N,N-dimethylethanamine;formamide?
The canonical SMILES for 2-[1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidin-3-yl]-N,N-dimethylethanamine;formamide is CN(C)CCC1CN(c2cccc(N3CC(C)(C)Oc4cc(C(F)(F)F)ccc43)c2)C1.NC=O.
What is the InChIKey of 2-[1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidin-3-yl]-N,N-dimethylethanamine;formamide?
The InChIKey is IAHAJWVSCMJDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N3O.CH3NO/c1-23(2)16-30(21-9-8-18(24(25,26)27)12-22(21)31-23)20-7-5-6-19(13-20)29-14-17(15-29)10-11-28(3)4;2-1-3/h5-9,12-13,17H,10-11,14-16H2,1-4H3;1H,(H2,2,3).
What are the key properties of 2-[1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidin-3-yl]-N,N-dimethylethanamine;formamide?
2-[1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidin-3-yl]-N,N-dimethylethanamine;formamide has a molecular weight of 478.56 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidin-3-yl]-N,N-dimethylethanamine;formamide is sourced from PubChem (CID 126645517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).