3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-methylbenzamide;2,2,2-trifluoroacetic acid

C23H22ClF3N4O4 — CID 171932914

IUPAC3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-methylbenzamide;2,2,2-trifluoroacetic acid
SMILESCc1nn(-c2cccc(C(=O)N(C)c3ccc4c(c3)NCCO4)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)16-7-8-19-18(12-16)23-9-10-28-19;3-2(4,5)1(6)7/h4-8,11-12,23H,9-10H2,1-3H3;(H,6,7)
InChIKeyPPTQTWUEOOSIIP-UHFFFAOYSA-N
MW510.90 g/mol
LogP4.86
Rot. Bonds3

About 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-methylbenzamide;2,2,2-trifluoroacetic acid

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-methylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 171932914) 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-6-yl)-N-methylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-methylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID171932914
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-6-yl)-N-methylbenzamide;2,2,2-trifluoroacetic acid
SMILESCc1nn(-c2cccc(C(=O)N(C)c3ccc4c(c3)NCCO4)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)16-7-8-19-18(12-16)23-9-10-28-19;3-2(4,5)1(6)7/h4-8,11-12,23H,9-10H2,1-3H3;(H,6,7)
InChIKeyPPTQTWUEOOSIIP-UHFFFAOYSA-N
XLogP4.86
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.90
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-6-yl)-N-methylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-methylbenzamide;2,2,2-trifluoroacetic acid (CID 171932914) is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-methylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-methylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-methylbenzamide;2,2,2-trifluoroacetic acid is Cc1nn(-c2cccc(C(=O)N(C)c3ccc4c(c3)NCCO4)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-6-yl)-N-methylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is PPTQTWUEOOSIIP-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)16-7-8-19-18(12-16)23-9-10-28-19;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-6-yl)-N-methylbenzamide;2,2,2-trifluoroacetic acid?
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-methylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 510.90 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 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-6-yl)-N-methylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171932914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).