3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-1,4-benzoxazin-4-ium-7-yl)-N-methylbenzamide;2,2,2-trifluoroacetate

C23H22ClF3N4O4 — CID 135330919

IUPAC3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-1,4-benzoxazin-4-ium-7-yl)-N-methylbenzamide;2,2,2-trifluoroacetate
SMILESCc1nn(-c2cccc(C(=O)N(C)c3ccc4c(c3)OCC[NH2+]4)c2)c(C)c1Cl.O=C([O-])C(F)(F)F
InChIInChI=1S/C21H21ClN4O2.C2HF3O2/c1-13-20(22)14(2)26(24-13)17-6-4-5-15(11-17)21(27)25(3)16-7-8-18-19(12-16)28-10-9-23-18;3-2(4,5)1(6)7/h4-8,11-12,23H,9-10H2,1-3H3;(H,6,7)
InChIKeyMEZZEAUHVOGDRU-UHFFFAOYSA-N
MW510.90 g/mol
LogP2.31
Rot. Bonds3

About 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-1,4-benzoxazin-4-ium-7-yl)-N-methylbenzamide;2,2,2-trifluoroacetate

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-1,4-benzoxazin-4-ium-7-yl)-N-methylbenzamide;2,2,2-trifluoroacetate (PubChem CID 135330919) has the molecular formula C23H22ClF3N4O4 and a molecular weight of 510.90 g/mol. Its IUPAC name is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-1,4-benzoxazin-4-ium-7-yl)-N-methylbenzamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-1,4-benzoxazin-4-ium-7-yl)-N-methylbenzamide;2,2,2-trifluoroacetate
PubChem CID135330919
Molecular FormulaC23H22ClF3N4O4
Molecular Weight510.90 g/mol
Exact Mass510.13
IUPAC Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-1,4-benzoxazin-4-ium-7-yl)-N-methylbenzamide;2,2,2-trifluoroacetate
SMILESCc1nn(-c2cccc(C(=O)N(C)c3ccc4c(c3)OCC[NH2+]4)c2)c(C)c1Cl.O=C([O-])C(F)(F)F
InChIInChI=1S/C21H21ClN4O2.C2HF3O2/c1-13-20(22)14(2)26(24-13)17-6-4-5-15(11-17)21(27)25(3)16-7-8-18-19(12-16)28-10-9-23-18;3-2(4,5)1(6)7/h4-8,11-12,23H,9-10H2,1-3H3;(H,6,7)
InChIKeyMEZZEAUHVOGDRU-UHFFFAOYSA-N
XLogP2.31
TPSA104.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.90
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-1,4-benzoxazin-4-ium-7-yl)-N-methylbenzamide;2,2,2-trifluoroacetate?
The IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-1,4-benzoxazin-4-ium-7-yl)-N-methylbenzamide;2,2,2-trifluoroacetate (CID 135330919) is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-1,4-benzoxazin-4-ium-7-yl)-N-methylbenzamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-1,4-benzoxazin-4-ium-7-yl)-N-methylbenzamide;2,2,2-trifluoroacetate?
The canonical SMILES for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-1,4-benzoxazin-4-ium-7-yl)-N-methylbenzamide;2,2,2-trifluoroacetate is Cc1nn(-c2cccc(C(=O)N(C)c3ccc4c(c3)OCC[NH2+]4)c2)c(C)c1Cl.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-1,4-benzoxazin-4-ium-7-yl)-N-methylbenzamide;2,2,2-trifluoroacetate?
The InChIKey is MEZZEAUHVOGDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2.C2HF3O2/c1-13-20(22)14(2)26(24-13)17-6-4-5-15(11-17)21(27)25(3)16-7-8-18-19(12-16)28-10-9-23-18;3-2(4,5)1(6)7/h4-8,11-12,23H,9-10H2,1-3H3;(H,6,7).
What are the key properties of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-1,4-benzoxazin-4-ium-7-yl)-N-methylbenzamide;2,2,2-trifluoroacetate?
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-1,4-benzoxazin-4-ium-7-yl)-N-methylbenzamide;2,2,2-trifluoroacetate has a molecular weight of 510.90 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-1,4-benzoxazin-4-ium-7-yl)-N-methylbenzamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 135330919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).