4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylic acid

C20H22F3N3O4 — CID 69169231

IUPAC4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2c(C(=O)O)cnc3cc(C(F)(F)F)ccc23)CC1
InChIInChI=1S/C20H22F3N3O4/c1-19(2,3)30-18(29)26-8-6-25(7-9-26)16-13-5-4-12(20(21,22)23)10-15(13)24-11-14(16)17(27)28/h4-5,10-11H,6-9H2,1-3H3,(H,27,28)
InChIKeyIELSUGBDUGXENA-UHFFFAOYSA-N
MW425.41 g/mol
LogP4.01
Rot. Bonds2

About 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylic acid

4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylic acid (PubChem CID 69169231) has the molecular formula C20H22F3N3O4 and a molecular weight of 425.41 g/mol. Its IUPAC name is 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylic acid
PubChem CID69169231
Molecular FormulaC20H22F3N3O4
Molecular Weight425.41 g/mol
Exact Mass425.16
IUPAC Name4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2c(C(=O)O)cnc3cc(C(F)(F)F)ccc23)CC1
InChIInChI=1S/C20H22F3N3O4/c1-19(2,3)30-18(29)26-8-6-25(7-9-26)16-13-5-4-12(20(21,22)23)10-15(13)24-11-14(16)17(27)28/h4-5,10-11H,6-9H2,1-3H3,(H,27,28)
InChIKeyIELSUGBDUGXENA-UHFFFAOYSA-N
XLogP4.01
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylic acid with MolForge

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Related Compounds

7-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 69170614
tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 154031682
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid
CID 134348857
tert-butyl 4-[2-phenylsulfanyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 141465612
ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 134157892
6-methoxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-4-carboxylic acid
CID 143755941
tert-butyl 4-[8-(trifluoromethyl)tetrazolo[1,5-a]quinoxalin-4-yl]piperazine-1-carboxylate
CID 59320644
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(2,2,2-trifluoroethyl)benzoic acid
CID 174530999
tert-butyl 4-[5-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate;3-chloro-5-(trifluoromethyl)pyridazine
CID 159943252
[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-4-yl]boronic acid
CID 171809812
[6-chloro-3-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-7-yl]boronic acid
CID 142602607

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylic acid?
The IUPAC name of 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylic acid (CID 69169231) is 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylic acid?
The canonical SMILES for 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2c(C(=O)O)cnc3cc(C(F)(F)F)ccc23)CC1.
What is the InChIKey of 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylic acid?
The InChIKey is IELSUGBDUGXENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O4/c1-19(2,3)30-18(29)26-8-6-25(7-9-26)16-13-5-4-12(20(21,22)23)10-15(13)24-11-14(16)17(27)28/h4-5,10-11H,6-9H2,1-3H3,(H,27,28).
What are the key properties of 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylic acid?
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylic acid has a molecular weight of 425.41 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 69169231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).