6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propylamino]piperidin-1-yl]quinoline-2-carboxamide

C24H25Cl2FN4O2 — CID 166828255

IUPAC6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propylamino]piperidin-1-yl]quinoline-2-carboxamide
SMILESO=C(NN1CCC(NCCCOc2ccc(Cl)c(F)c2)CC1)c1ccc2cc(Cl)ccc2n1
InChIInChI=1S/C24H25Cl2FN4O2/c25-17-3-7-22-16(14-17)2-6-23(29-22)24(32)30-31-11-8-18(9-12-31)28-10-1-13-33-19-4-5-20(26)21(27)15-19/h2-7,14-15,18,28H,1,8-13H2,(H,30,32)
InChIKeyCTYMQQHVZSCDLX-UHFFFAOYSA-N
MW491.39 g/mol
LogP4.85
Rot. Bonds8

About 6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propylamino]piperidin-1-yl]quinoline-2-carboxamide

6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propylamino]piperidin-1-yl]quinoline-2-carboxamide (PubChem CID 166828255) has the molecular formula C24H25Cl2FN4O2 and a molecular weight of 491.39 g/mol. Its IUPAC name is 6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propylamino]piperidin-1-yl]quinoline-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propylamino]piperidin-1-yl]quinoline-2-carboxamide
PubChem CID166828255
Molecular FormulaC24H25Cl2FN4O2
Molecular Weight491.39 g/mol
Exact Mass490.13
IUPAC Name6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propylamino]piperidin-1-yl]quinoline-2-carboxamide
SMILESO=C(NN1CCC(NCCCOc2ccc(Cl)c(F)c2)CC1)c1ccc2cc(Cl)ccc2n1
InChIInChI=1S/C24H25Cl2FN4O2/c25-17-3-7-22-16(14-17)2-6-23(29-22)24(32)30-31-11-8-18(9-12-31)28-10-1-13-33-19-4-5-20(26)21(27)15-19/h2-7,14-15,18,28H,1,8-13H2,(H,30,32)
InChIKeyCTYMQQHVZSCDLX-UHFFFAOYSA-N
XLogP4.85
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-[4-[2-(4-chloro-3-fluorophenoxy)ethylamino]cyclohexyl]quinoline-2-carboxamide
CID 138678465
6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-1-yl]quinoline-2-carboxamide
CID 146458048
6-chloro-N-[4-[(3S)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]quinoline-2-carboxamide;sulfane
CID 163693863
6-chloro-N-[1-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]piperidin-4-yl]quinoline-2-carboxamide
CID 158469591
6-chloro-N-[1-[3-(4-chloro-3-fluorophenoxy)propyl]pyrrolidin-3-yl]quinoline-2-carboxamide;1-[3-(4-chloro-3-fluorophenoxy)propyl]pyrrolidin-3-amine;6-chloroquinoline-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 161219976
5-chloro-N-[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]pyridine-2-carboxamide
CID 146457770
N-[3-(4-chloro-3-fluorophenoxy)propyl]cyclopentanamine
CID 82727453
[1-[(6-chloroquinoline-2-carbonyl)amino]piperidin-4-yl]methyl carbamate
CID 175221856
tert-butyl N-[[1-[(6-chloroquinoline-2-carbonyl)amino]piperidin-4-yl]methyl]carbamate
CID 155741710
5-chloro-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-1-benzofuran-2-carboxamide
CID 146457765
[4-[(6-chloroquinoline-2-carbonyl)amino]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 146506270
5-chloro-N-[4-[(3R)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]pyridine-2-carboxamide
CID 158936552

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propylamino]piperidin-1-yl]quinoline-2-carboxamide?
The IUPAC name of 6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propylamino]piperidin-1-yl]quinoline-2-carboxamide (CID 166828255) is 6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propylamino]piperidin-1-yl]quinoline-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propylamino]piperidin-1-yl]quinoline-2-carboxamide?
The canonical SMILES for 6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propylamino]piperidin-1-yl]quinoline-2-carboxamide is O=C(NN1CCC(NCCCOc2ccc(Cl)c(F)c2)CC1)c1ccc2cc(Cl)ccc2n1.
What is the InChIKey of 6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propylamino]piperidin-1-yl]quinoline-2-carboxamide?
The InChIKey is CTYMQQHVZSCDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2FN4O2/c25-17-3-7-22-16(14-17)2-6-23(29-22)24(32)30-31-11-8-18(9-12-31)28-10-1-13-33-19-4-5-20(26)21(27)15-19/h2-7,14-15,18,28H,1,8-13H2,(H,30,32).
What are the key properties of 6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propylamino]piperidin-1-yl]quinoline-2-carboxamide?
6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propylamino]piperidin-1-yl]quinoline-2-carboxamide has a molecular weight of 491.39 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propylamino]piperidin-1-yl]quinoline-2-carboxamide is sourced from PubChem (CID 166828255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).