4-[(3,5-dichloro-4-pyridinyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one

C19H20Cl4N4O — CID 58378285

IUPAC4-[(3,5-dichloro-4-pyridinyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one
SMILESO=C(CCCNc1c(Cl)cncc1Cl)C1CCN(c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C19H20Cl4N4O/c20-13-8-24-9-14(21)18(13)26-5-1-2-17(28)12-3-6-27(7-4-12)19-15(22)10-25-11-16(19)23/h8-12H,1-7H2,(H,24,26)
InChIKeyBLYVHHKUAGAYEO-UHFFFAOYSA-N
MW462.21 g/mol
LogP5.77
Rot. Bonds7

About 4-[(3,5-dichloro-4-pyridinyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one

4-[(3,5-dichloro-4-pyridinyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one (PubChem CID 58378285) has the molecular formula C19H20Cl4N4O and a molecular weight of 462.21 g/mol. Its IUPAC name is 4-[(3,5-dichloro-4-pyridinyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one.

Molecular Properties

Compound Name4-[(3,5-dichloro-4-pyridinyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one
PubChem CID58378285
Molecular FormulaC19H20Cl4N4O
Molecular Weight462.21 g/mol
Exact Mass460.04
IUPAC Name4-[(3,5-dichloro-4-pyridinyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one
SMILESO=C(CCCNc1c(Cl)cncc1Cl)C1CCN(c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C19H20Cl4N4O/c20-13-8-24-9-14(21)18(13)26-5-1-2-17(28)12-3-6-27(7-4-12)19-15(22)10-25-11-16(19)23/h8-12H,1-7H2,(H,24,26)
InChIKeyBLYVHHKUAGAYEO-UHFFFAOYSA-N
XLogP5.77
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.21
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-Dichloropyridin-4-yl)piperidine-4-carboxamide
CID 2811640
1-(3-Chloro-5-phenylpyridin-4-yl)piperidine-4-carboxamide
CID 45275459
1-(5-Chloro-3,4'-bipyridin-4-yl)piperidine-4-carboxamide
CID 45275779
1-(5-Chloro-3,3'-bipyridin-4-yl)piperidine-4-carboxamide
CID 45275880
1-(3,5-dichloro-4-pyridinyl)-N-methylpiperidine-4-carboxamide
CID 45274904
1-(3,5-dichloro-4-pyridinyl)-N-phenylpiperidine-4-carboxamide
CID 118730655
1-(3-chloro-5-fluoro-4-pyridinyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 146145509
N-(2-aminoethyl)-1-(3-chloro-5-phenylpyridin-4-yl)piperidine-4-carboxamide
CID 45274385
1-(3,5-dichloro-4-pyridinyl)-N-[2-[(3,5-dichloro-4-pyridinyl)amino]ethyl]piperidine-4-carboxamide
CID 45274908
N-(2-aminoethyl)-1-(3,5-dichloropyridin-4-yl)piperidine-4-carboxamide
CID 45275021
N-(2-(benzylamino)ethyl)-1-(3,5-dichloropyridin-4-yl)piperidine-4-carboxamide
CID 45275022
N-[2-[cyclohexyl(methyl)amino]ethyl]-1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide
CID 45275132

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichloro-4-pyridinyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one?
The IUPAC name of 4-[(3,5-dichloro-4-pyridinyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one (CID 58378285) is 4-[(3,5-dichloro-4-pyridinyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one.
What is the SMILES notation for 4-[(3,5-dichloro-4-pyridinyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one?
The canonical SMILES for 4-[(3,5-dichloro-4-pyridinyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one is O=C(CCCNc1c(Cl)cncc1Cl)C1CCN(c2c(Cl)cncc2Cl)CC1.
What is the InChIKey of 4-[(3,5-dichloro-4-pyridinyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one?
The InChIKey is BLYVHHKUAGAYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl4N4O/c20-13-8-24-9-14(21)18(13)26-5-1-2-17(28)12-3-6-27(7-4-12)19-15(22)10-25-11-16(19)23/h8-12H,1-7H2,(H,24,26).
What are the key properties of 4-[(3,5-dichloro-4-pyridinyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one?
4-[(3,5-dichloro-4-pyridinyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one has a molecular weight of 462.21 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dichloro-4-pyridinyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one is sourced from PubChem (CID 58378285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).