6-chloro-3-oxo-N-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-4H-1,4-benzoxazine-8-carboxamide

C26H30ClF3N4O3 — CID 14517247

IUPAC6-chloro-3-oxo-N-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-4H-1,4-benzoxazine-8-carboxamide
SMILESO=C1COc2c(cc(Cl)cc2C(=O)NCCCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)N1
InChIInChI=1S/C26H30ClF3N4O3/c27-19-15-21(24-22(16-19)32-23(35)17-37-24)25(36)31-8-3-1-2-4-9-33-10-12-34(13-11-33)20-7-5-6-18(14-20)26(28,29)30/h5-7,14-16H,1-4,8-13,17H2,(H,31,36)(H,32,35)
InChIKeyBQNMXFJSHCASNL-UHFFFAOYSA-N
MW539.00 g/mol
LogP4.80
Rot. Bonds9

About 6-chloro-3-oxo-N-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-4H-1,4-benzoxazine-8-carboxamide

6-chloro-3-oxo-N-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-4H-1,4-benzoxazine-8-carboxamide (PubChem CID 14517247) has the molecular formula C26H30ClF3N4O3 and a molecular weight of 539.00 g/mol. Its IUPAC name is 6-chloro-3-oxo-N-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-4H-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-3-oxo-N-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-4H-1,4-benzoxazine-8-carboxamide
PubChem CID14517247
Molecular FormulaC26H30ClF3N4O3
Molecular Weight539.00 g/mol
Exact Mass538.20
IUPAC Name6-chloro-3-oxo-N-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-4H-1,4-benzoxazine-8-carboxamide
SMILESO=C1COc2c(cc(Cl)cc2C(=O)NCCCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)N1
InChIInChI=1S/C26H30ClF3N4O3/c27-19-15-21(24-22(16-19)32-23(35)17-37-24)25(36)31-8-3-1-2-4-9-33-10-12-34(13-11-33)20-7-5-6-18(14-20)26(28,29)30/h5-7,14-16H,1-4,8-13,17H2,(H,31,36)(H,32,35)
InChIKeyBQNMXFJSHCASNL-UHFFFAOYSA-N
XLogP4.80
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.00
LogP ≤ 54.80
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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Related Compounds

N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1H-pyrazole-5-carboxamide
CID 47055405
3,4-dimethyl-6-oxo-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-pyridazine-5-carboxamide
CID 112841508
3,4-dichloro-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]benzamide
CID 162364737
1-tert-butyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea
CID 112840319
N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclopropanecarboxamide
CID 51114169
N-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 78893189
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 122176317
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-ol;hydrochloride
CID 71757707
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide
CID 66575751
2,5-dichloro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224466
methyl N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
CID 70526234

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-oxo-N-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-4H-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 6-chloro-3-oxo-N-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-4H-1,4-benzoxazine-8-carboxamide (CID 14517247) is 6-chloro-3-oxo-N-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-4H-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 6-chloro-3-oxo-N-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-4H-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 6-chloro-3-oxo-N-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-4H-1,4-benzoxazine-8-carboxamide is O=C1COc2c(cc(Cl)cc2C(=O)NCCCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)N1.
What is the InChIKey of 6-chloro-3-oxo-N-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-4H-1,4-benzoxazine-8-carboxamide?
The InChIKey is BQNMXFJSHCASNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF3N4O3/c27-19-15-21(24-22(16-19)32-23(35)17-37-24)25(36)31-8-3-1-2-4-9-33-10-12-34(13-11-33)20-7-5-6-18(14-20)26(28,29)30/h5-7,14-16H,1-4,8-13,17H2,(H,31,36)(H,32,35).
What are the key properties of 6-chloro-3-oxo-N-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-4H-1,4-benzoxazine-8-carboxamide?
6-chloro-3-oxo-N-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-4H-1,4-benzoxazine-8-carboxamide has a molecular weight of 539.00 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-oxo-N-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-4H-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 14517247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).