1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl]-4-oxoquinoline-3-carboxamide

C23H23F3N4O3 — CID 174667324

IUPAC1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl]-4-oxoquinoline-3-carboxamide
SMILESNC(=O)c1cn(-c2ccc(N3CCN(CCO)CC3)cc2C(F)(F)F)c2ccccc2c1=O
InChIInChI=1S/C23H23F3N4O3/c24-23(25,26)18-13-15(29-9-7-28(8-10-29)11-12-31)5-6-20(18)30-14-17(22(27)33)21(32)16-3-1-2-4-19(16)30/h1-6,13-14,31H,7-12H2,(H2,27,33)
InChIKeyUNNICTKLYAMOSO-UHFFFAOYSA-N
MW460.46 g/mol
LogP2.22
Rot. Bonds5

About 1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl]-4-oxoquinoline-3-carboxamide

1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl]-4-oxoquinoline-3-carboxamide (PubChem CID 174667324) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is 1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl]-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl]-4-oxoquinoline-3-carboxamide
PubChem CID174667324
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Name1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl]-4-oxoquinoline-3-carboxamide
SMILESNC(=O)c1cn(-c2ccc(N3CCN(CCO)CC3)cc2C(F)(F)F)c2ccccc2c1=O
InChIInChI=1S/C23H23F3N4O3/c24-23(25,26)18-13-15(29-9-7-28(8-10-29)11-12-31)5-6-20(18)30-14-17(22(27)33)21(32)16-3-1-2-4-19(16)30/h1-6,13-14,31H,7-12H2,(H2,27,33)
InChIKeyUNNICTKLYAMOSO-UHFFFAOYSA-N
XLogP2.22
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-fluoro-5-hydroxy-4-(trifluoromethyl)phenyl]-4-oxoquinoline-3-carboxamide
CID 174667339
4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43592139
3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(trifluoromethyl)benzamide
CID 141147106
2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid
CID 104500037
2-[4-[4-amino-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethanol
CID 107213915
6-fluoro-1-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 15712690
1-[2-[3-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408520
1-naphthalen-1-yl-4-oxoquinoline-3-carboxylic acid
CID 174428964
1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]-6-fluoro-4-oxoquinoline-3-carboxamide
CID 174655680
2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide
CID 107278204
2-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]ethanol
CID 171701811
2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanol
CID 11972047

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl]-4-oxoquinoline-3-carboxamide?
The IUPAC name of 1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl]-4-oxoquinoline-3-carboxamide (CID 174667324) is 1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl]-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for 1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl]-4-oxoquinoline-3-carboxamide?
The canonical SMILES for 1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl]-4-oxoquinoline-3-carboxamide is NC(=O)c1cn(-c2ccc(N3CCN(CCO)CC3)cc2C(F)(F)F)c2ccccc2c1=O.
What is the InChIKey of 1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl]-4-oxoquinoline-3-carboxamide?
The InChIKey is UNNICTKLYAMOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c24-23(25,26)18-13-15(29-9-7-28(8-10-29)11-12-31)5-6-20(18)30-14-17(22(27)33)21(32)16-3-1-2-4-19(16)30/h1-6,13-14,31H,7-12H2,(H2,27,33).
What are the key properties of 1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl]-4-oxoquinoline-3-carboxamide?
1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl]-4-oxoquinoline-3-carboxamide has a molecular weight of 460.46 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl]-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 174667324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).