6-methyl-4-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one

C28H26F3N3O3 — CID 3277029

IUPAC6-methyl-4-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(Cc1cccc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c1)C(=O)CO2
InChIInChI=1S/C28H26F3N3O3/c1-19-8-9-25-24(14-19)34(26(35)18-37-25)17-20-4-2-5-21(15-20)27(36)33-12-10-32(11-13-33)23-7-3-6-22(16-23)28(29,30)31/h2-9,14-16H,10-13,17-18H2,1H3
InChIKeyJKSLYAUCPJNXKV-UHFFFAOYSA-N
MW509.53 g/mol
LogP4.90
Rot. Bonds4

About 6-methyl-4-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one

6-methyl-4-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one (PubChem CID 3277029) has the molecular formula C28H26F3N3O3 and a molecular weight of 509.53 g/mol. Its IUPAC name is 6-methyl-4-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-methyl-4-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one
PubChem CID3277029
Molecular FormulaC28H26F3N3O3
Molecular Weight509.53 g/mol
Exact Mass509.19
IUPAC Name6-methyl-4-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(Cc1cccc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c1)C(=O)CO2
InChIInChI=1S/C28H26F3N3O3/c1-19-8-9-25-24(14-19)34(26(35)18-37-25)17-20-4-2-5-21(15-20)27(36)33-12-10-32(11-13-33)23-7-3-6-22(16-23)28(29,30)31/h2-9,14-16H,10-13,17-18H2,1H3
InChIKeyJKSLYAUCPJNXKV-UHFFFAOYSA-N
XLogP4.90
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-methyl-4-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one
CID 53012453
4-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 4002457
4-[(4-fluorophenyl)methyl]-6-(4-phenylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one
CID 53012451
ethyl 1-[3-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-4-carboxylate
CID 4578427
N-(3-methylbutyl)-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide
CID 4626620
4-[[3-(4-ethylpiperazin-4-ium-1-carbonyl)phenyl]methyl]-1,4-benzoxazin-3-one
CID 7237068
4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 3640515
7-methyl-4-[[4-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one
CID 3552821
(3,5-dimethoxy-4-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 33232919
4-[[5-(4-benzylpiperazine-1-carbonyl)furan-2-yl]methyl]-6-methyl-1,4-benzoxazin-3-one
CID 4573712
2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
CID 53012847
4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
CID 52998609

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-methyl-4-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one (CID 3277029) is 6-methyl-4-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-methyl-4-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-methyl-4-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one is Cc1ccc2c(c1)N(Cc1cccc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c1)C(=O)CO2.
What is the InChIKey of 6-methyl-4-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is JKSLYAUCPJNXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O3/c1-19-8-9-25-24(14-19)34(26(35)18-37-25)17-20-4-2-5-21(15-20)27(36)33-12-10-32(11-13-33)23-7-3-6-22(16-23)28(29,30)31/h2-9,14-16H,10-13,17-18H2,1H3.
What are the key properties of 6-methyl-4-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one?
6-methyl-4-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 509.53 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 3277029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).