4-methyl-7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,4-benzoxazin-3-one

C24H28F3N3O2 — CID 10718277

IUPAC4-methyl-7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2cc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIInChI=1S/C24H28F3N3O2/c1-28-21-9-8-18(15-22(21)32-17-23(28)31)5-2-3-10-29-11-13-30(14-12-29)20-7-4-6-19(16-20)24(25,26)27/h4,6-9,15-16H,2-3,5,10-14,17H2,1H3
InChIKeyWPAUYUKWTZISQN-UHFFFAOYSA-N
MW447.50 g/mol
LogP4.21
Rot. Bonds6

About 4-methyl-7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,4-benzoxazin-3-one

4-methyl-7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,4-benzoxazin-3-one (PubChem CID 10718277) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 4-methyl-7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-methyl-7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,4-benzoxazin-3-one
PubChem CID10718277
Molecular FormulaC24H28F3N3O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name4-methyl-7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2cc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIInChI=1S/C24H28F3N3O2/c1-28-21-9-8-18(15-22(21)32-17-23(28)31)5-2-3-10-29-11-13-30(14-12-29)20-7-4-6-19(16-20)24(25,26)27/h4,6-9,15-16H,2-3,5,10-14,17H2,1H3
InChIKeyWPAUYUKWTZISQN-UHFFFAOYSA-N
XLogP4.21
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-methyl-7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-methyl-7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,4-benzoxazin-3-one (CID 10718277) is 4-methyl-7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-methyl-7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-methyl-7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,4-benzoxazin-3-one is CN1C(=O)COc2cc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21.
What is the InChIKey of 4-methyl-7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,4-benzoxazin-3-one?
The InChIKey is WPAUYUKWTZISQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O2/c1-28-21-9-8-18(15-22(21)32-17-23(28)31)5-2-3-10-29-11-13-30(14-12-29)20-7-4-6-19(16-20)24(25,26)27/h4,6-9,15-16H,2-3,5,10-14,17H2,1H3.
What are the key properties of 4-methyl-7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,4-benzoxazin-3-one?
4-methyl-7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,4-benzoxazin-3-one has a molecular weight of 447.50 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 10718277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).