1-[3-[[2-chloro-6-(4-hydroxypiperidin-1-yl)-4-pyridinyl]amino]phenyl]ethanone;1-[3-[(2,6-dichloro-4-pyridinyl)amino]phenyl]ethanone;piperidin-4-ol

C36H41Cl3N6O4 — CID 160999715

IUPAC1-[3-[[2-chloro-6-(4-hydroxypiperidin-1-yl)-4-pyridinyl]amino]phenyl]ethanone;1-[3-[(2,6-dichloro-4-pyridinyl)amino]phenyl]ethanone;piperidin-4-ol
SMILESCC(=O)c1cccc(Nc2cc(Cl)nc(Cl)c2)c1.CC(=O)c1cccc(Nc2cc(Cl)nc(N3CCC(O)CC3)c2)c1.OC1CCNCC1
InChIInChI=1S/C18H20ClN3O2.C13H10Cl2N2O.C5H11NO/c1-12(23)13-3-2-4-14(9-13)20-15-10-17(19)21-18(11-15)22-7-5-16(24)6-8-22;1-8(18)9-3-2-4-10(5-9)16-11-6-12(14)17-13(15)7-11;7-5-1-3-6-4-2-5/h2-4,9-11,16,24H,5-8H2,1H3,(H,20,21);2-7H,1H3,(H,16,17);5-7H,1-4H2
InChIKeyTVRYTXJSXYAHEZ-UHFFFAOYSA-N
MW728.12 g/mol
LogP7.71
Rot. Bonds7

About 1-[3-[[2-chloro-6-(4-hydroxypiperidin-1-yl)-4-pyridinyl]amino]phenyl]ethanone;1-[3-[(2,6-dichloro-4-pyridinyl)amino]phenyl]ethanone;piperidin-4-ol

1-[3-[[2-chloro-6-(4-hydroxypiperidin-1-yl)-4-pyridinyl]amino]phenyl]ethanone;1-[3-[(2,6-dichloro-4-pyridinyl)amino]phenyl]ethanone;piperidin-4-ol (PubChem CID 160999715) has the molecular formula C36H41Cl3N6O4 and a molecular weight of 728.12 g/mol. Its IUPAC name is 1-[3-[[2-chloro-6-(4-hydroxypiperidin-1-yl)-4-pyridinyl]amino]phenyl]ethanone;1-[3-[(2,6-dichloro-4-pyridinyl)amino]phenyl]ethanone;piperidin-4-ol.

Molecular Properties

Compound Name1-[3-[[2-chloro-6-(4-hydroxypiperidin-1-yl)-4-pyridinyl]amino]phenyl]ethanone;1-[3-[(2,6-dichloro-4-pyridinyl)amino]phenyl]ethanone;piperidin-4-ol
PubChem CID160999715
Molecular FormulaC36H41Cl3N6O4
Molecular Weight728.12 g/mol
Exact Mass726.23
IUPAC Name1-[3-[[2-chloro-6-(4-hydroxypiperidin-1-yl)-4-pyridinyl]amino]phenyl]ethanone;1-[3-[(2,6-dichloro-4-pyridinyl)amino]phenyl]ethanone;piperidin-4-ol
SMILESCC(=O)c1cccc(Nc2cc(Cl)nc(Cl)c2)c1.CC(=O)c1cccc(Nc2cc(Cl)nc(N3CCC(O)CC3)c2)c1.OC1CCNCC1
InChIInChI=1S/C18H20ClN3O2.C13H10Cl2N2O.C5H11NO/c1-12(23)13-3-2-4-14(9-13)20-15-10-17(19)21-18(11-15)22-7-5-16(24)6-8-22;1-8(18)9-3-2-4-10(5-9)16-11-6-12(14)17-13(15)7-11;7-5-1-3-6-4-2-5/h2-4,9-11,16,24H,5-8H2,1H3,(H,20,21);2-7H,1H3,(H,16,17);5-7H,1-4H2
InChIKeyTVRYTXJSXYAHEZ-UHFFFAOYSA-N
XLogP7.71
TPSA139.71 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.12
LogP ≤ 57.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[3-[[2-chloro-6-(4-hydroxypiperidin-1-yl)-4-pyridinyl]amino]phenyl]ethanone;1-[3-[(2,6-dichloro-4-pyridinyl)amino]phenyl]ethanone;piperidin-4-ol with MolForge

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Related Compounds

1-[3-[[5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112942692
1-[3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]ethanone
CID 112910099
1-[6-(3-acetylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192798
N-(3-acetylphenyl)-4-piperazin-1-ylbenzamide
CID 174533104
1-(3-acetylphenyl)-3-(2,6-dimethylpiperidin-1-yl)urea
CID 71941783
1-[4-[[4-(4-hydroxypiperidin-1-yl)-6-phenylpyrimidin-2-yl]amino]phenyl]ethanone;hydrochloride
CID 11517478
1-[3-[[6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112881688
N-(3-acetylphenyl)-3-hydroxy-4-methylpiperidine-1-carboxamide
CID 103896288
1-[3-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112914246
1-[3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]ethanone
CID 71671574
N-(3-acetylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
CID 84574044
1-[3-[[6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112864298

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-chloro-6-(4-hydroxypiperidin-1-yl)-4-pyridinyl]amino]phenyl]ethanone;1-[3-[(2,6-dichloro-4-pyridinyl)amino]phenyl]ethanone;piperidin-4-ol?
The IUPAC name of 1-[3-[[2-chloro-6-(4-hydroxypiperidin-1-yl)-4-pyridinyl]amino]phenyl]ethanone;1-[3-[(2,6-dichloro-4-pyridinyl)amino]phenyl]ethanone;piperidin-4-ol (CID 160999715) is 1-[3-[[2-chloro-6-(4-hydroxypiperidin-1-yl)-4-pyridinyl]amino]phenyl]ethanone;1-[3-[(2,6-dichloro-4-pyridinyl)amino]phenyl]ethanone;piperidin-4-ol.
What is the SMILES notation for 1-[3-[[2-chloro-6-(4-hydroxypiperidin-1-yl)-4-pyridinyl]amino]phenyl]ethanone;1-[3-[(2,6-dichloro-4-pyridinyl)amino]phenyl]ethanone;piperidin-4-ol?
The canonical SMILES for 1-[3-[[2-chloro-6-(4-hydroxypiperidin-1-yl)-4-pyridinyl]amino]phenyl]ethanone;1-[3-[(2,6-dichloro-4-pyridinyl)amino]phenyl]ethanone;piperidin-4-ol is CC(=O)c1cccc(Nc2cc(Cl)nc(Cl)c2)c1.CC(=O)c1cccc(Nc2cc(Cl)nc(N3CCC(O)CC3)c2)c1.OC1CCNCC1.
What is the InChIKey of 1-[3-[[2-chloro-6-(4-hydroxypiperidin-1-yl)-4-pyridinyl]amino]phenyl]ethanone;1-[3-[(2,6-dichloro-4-pyridinyl)amino]phenyl]ethanone;piperidin-4-ol?
The InChIKey is TVRYTXJSXYAHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2.C13H10Cl2N2O.C5H11NO/c1-12(23)13-3-2-4-14(9-13)20-15-10-17(19)21-18(11-15)22-7-5-16(24)6-8-22;1-8(18)9-3-2-4-10(5-9)16-11-6-12(14)17-13(15)7-11;7-5-1-3-6-4-2-5/h2-4,9-11,16,24H,5-8H2,1H3,(H,20,21);2-7H,1H3,(H,16,17);5-7H,1-4H2.
What are the key properties of 1-[3-[[2-chloro-6-(4-hydroxypiperidin-1-yl)-4-pyridinyl]amino]phenyl]ethanone;1-[3-[(2,6-dichloro-4-pyridinyl)amino]phenyl]ethanone;piperidin-4-ol?
1-[3-[[2-chloro-6-(4-hydroxypiperidin-1-yl)-4-pyridinyl]amino]phenyl]ethanone;1-[3-[(2,6-dichloro-4-pyridinyl)amino]phenyl]ethanone;piperidin-4-ol has a molecular weight of 728.12 g/mol, XLogP of 7.71, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-chloro-6-(4-hydroxypiperidin-1-yl)-4-pyridinyl]amino]phenyl]ethanone;1-[3-[(2,6-dichloro-4-pyridinyl)amino]phenyl]ethanone;piperidin-4-ol is sourced from PubChem (CID 160999715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).