methyl 4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate

C23H22F3N3O3 — CID 135127193

IUPACmethyl 4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(CN3CCN(c4ccc(C(F)(F)F)cc4)CC3)ccc2c1=O
InChIInChI=1S/C23H22F3N3O3/c1-32-22(31)19-13-27-20-12-15(2-7-18(20)21(19)30)14-28-8-10-29(11-9-28)17-5-3-16(4-6-17)23(24,25)26/h2-7,12-13H,8-11,14H2,1H3,(H,27,30)
InChIKeyASFZGTCEZYQOQW-UHFFFAOYSA-N
MW445.44 g/mol
LogP3.66
Rot. Bonds4

About methyl 4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate

methyl 4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate (PubChem CID 135127193) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is methyl 4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate
PubChem CID135127193
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Namemethyl 4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(CN3CCN(c4ccc(C(F)(F)F)cc4)CC3)ccc2c1=O
InChIInChI=1S/C23H22F3N3O3/c1-32-22(31)19-13-27-20-12-15(2-7-18(20)21(19)30)14-28-8-10-29(11-9-28)17-5-3-16(4-6-17)23(24,25)26/h2-7,12-13H,8-11,14H2,1H3,(H,27,30)
InChIKeyASFZGTCEZYQOQW-UHFFFAOYSA-N
XLogP3.66
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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propyl 6-benzyl-4-oxo-1H-quinoline-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate (CID 135127193) is methyl 4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate is COC(=O)c1c[nH]c2cc(CN3CCN(c4ccc(C(F)(F)F)cc4)CC3)ccc2c1=O.
What is the InChIKey of methyl 4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate?
The InChIKey is ASFZGTCEZYQOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-32-22(31)19-13-27-20-12-15(2-7-18(20)21(19)30)14-28-8-10-29(11-9-28)17-5-3-16(4-6-17)23(24,25)26/h2-7,12-13H,8-11,14H2,1H3,(H,27,30).
What are the key properties of methyl 4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate?
methyl 4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate has a molecular weight of 445.44 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate is sourced from PubChem (CID 135127193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).