6-chloro-N-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]quinoline-2-carboxamide

C24H24ClF3N4O3 — CID 146457792

IUPAC6-chloro-N-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]quinoline-2-carboxamide
SMILESO=C(NN1CCN(CC(O)COc2ccc(C(F)(F)F)cc2)CC1)c1ccc2cc(Cl)ccc2n1
InChIInChI=1S/C24H24ClF3N4O3/c25-18-4-8-21-16(13-18)1-7-22(29-21)23(34)30-32-11-9-31(10-12-32)14-19(33)15-35-20-5-2-17(3-6-20)24(26,27)28/h1-8,13,19,33H,9-12,14-15H2,(H,30,34)
InChIKeyJSHQCIHKBPVETF-UHFFFAOYSA-N
MW508.93 g/mol
LogP3.61
Rot. Bonds7

About 6-chloro-N-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]quinoline-2-carboxamide

6-chloro-N-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]quinoline-2-carboxamide (PubChem CID 146457792) has the molecular formula C24H24ClF3N4O3 and a molecular weight of 508.93 g/mol. Its IUPAC name is 6-chloro-N-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]quinoline-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]quinoline-2-carboxamide
PubChem CID146457792
Molecular FormulaC24H24ClF3N4O3
Molecular Weight508.93 g/mol
Exact Mass508.15
IUPAC Name6-chloro-N-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]quinoline-2-carboxamide
SMILESO=C(NN1CCN(CC(O)COc2ccc(C(F)(F)F)cc2)CC1)c1ccc2cc(Cl)ccc2n1
InChIInChI=1S/C24H24ClF3N4O3/c25-18-4-8-21-16(13-18)1-7-22(29-21)23(34)30-32-11-9-31(10-12-32)14-19(33)15-35-20-5-2-17(3-6-20)24(26,27)28/h1-8,13,19,33H,9-12,14-15H2,(H,30,34)
InChIKeyJSHQCIHKBPVETF-UHFFFAOYSA-N
XLogP3.61
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.93
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-chloro-N-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]quinoline-2-carboxamide with MolForge

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Related Compounds

6-chloro-N-[4-[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]quinoline-2-carboxamide
CID 146457744
6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]quinoline-2-carboxamide
CID 146457746
6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propyl]piperazin-1-yl]quinoline-2-carboxamide
CID 146457935
6-chloro-N-[4-[[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]quinoline-2-carboxamide
CID 146457945
6-chloro-N-[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-4-yl]quinoline-2-carboxamide
CID 146457972
6-chloro-N-[4-[2-(4-chloro-3-fluorophenoxy)ethylamino]piperidin-1-yl]quinoline-2-carboxamide
CID 146458005
6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-1-yl]quinoline-2-carboxamide
CID 146458048
N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 146458113
6-chloro-N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]quinoline-2-carboxamide
CID 146458161
6-chloro-2-(4-ethoxyphenyl)-N-(4-methyl-1-piperazinyl)-4-quinolinecarboxamide
CID 2221005
6-chloro-N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]quinoline-2-carboxamide
CID 146457740
6-chloro-N-[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]quinoline-2-carboxamide
CID 146457857

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]quinoline-2-carboxamide?
The IUPAC name of 6-chloro-N-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]quinoline-2-carboxamide (CID 146457792) is 6-chloro-N-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]quinoline-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]quinoline-2-carboxamide?
The canonical SMILES for 6-chloro-N-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]quinoline-2-carboxamide is O=C(NN1CCN(CC(O)COc2ccc(C(F)(F)F)cc2)CC1)c1ccc2cc(Cl)ccc2n1.
What is the InChIKey of 6-chloro-N-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]quinoline-2-carboxamide?
The InChIKey is JSHQCIHKBPVETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N4O3/c25-18-4-8-21-16(13-18)1-7-22(29-21)23(34)30-32-11-9-31(10-12-32)14-19(33)15-35-20-5-2-17(3-6-20)24(26,27)28/h1-8,13,19,33H,9-12,14-15H2,(H,30,34).
What are the key properties of 6-chloro-N-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]quinoline-2-carboxamide?
6-chloro-N-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]quinoline-2-carboxamide has a molecular weight of 508.93 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]quinoline-2-carboxamide is sourced from PubChem (CID 146457792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).