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

C33H40Cl7N7O2 — CID 158862933

IUPAC4-amino-1-piperidin-4-ylbutan-1-one;4-[(3,5-dichloro-4-pyridinyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one;3,4,5-trichloropyridine
SMILESClc1cncc(Cl)c1Cl.NCCCC(=O)C1CCNCC1.O=C(CCCNc1c(Cl)cncc1Cl)C1CCN(c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C19H20Cl4N4O.C9H18N2O.C5H2Cl3N/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;10-5-1-2-9(12)8-3-6-11-7-4-8;6-3-1-9-2-4(7)5(3)8/h8-12H,1-7H2,(H,24,26);8,11H,1-7,10H2;1-2H
InChIKeyJAWHXUKYUZJGJR-UHFFFAOYSA-N
MW814.90 g/mol
LogP9.10
Rot. Bonds11

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

4-amino-1-piperidin-4-ylbutan-1-one;4-[(3,5-dichloro-4-pyridinyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one;3,4,5-trichloropyridine (PubChem CID 158862933) has the molecular formula C33H40Cl7N7O2 and a molecular weight of 814.90 g/mol. Its IUPAC name is 4-amino-1-piperidin-4-ylbutan-1-one;4-[(3,5-dichloro-4-pyridinyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one;3,4,5-trichloropyridine.

Molecular Properties

Compound Name4-amino-1-piperidin-4-ylbutan-1-one;4-[(3,5-dichloro-4-pyridinyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one;3,4,5-trichloropyridine
PubChem CID158862933
Molecular FormulaC33H40Cl7N7O2
Molecular Weight814.90 g/mol
Exact Mass811.11
IUPAC Name4-amino-1-piperidin-4-ylbutan-1-one;4-[(3,5-dichloro-4-pyridinyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one;3,4,5-trichloropyridine
SMILESClc1cncc(Cl)c1Cl.NCCCC(=O)C1CCNCC1.O=C(CCCNc1c(Cl)cncc1Cl)C1CCN(c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C19H20Cl4N4O.C9H18N2O.C5H2Cl3N/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;10-5-1-2-9(12)8-3-6-11-7-4-8;6-3-1-9-2-4(7)5(3)8/h8-12H,1-7H2,(H,24,26);8,11H,1-7,10H2;1-2H
InChIKeyJAWHXUKYUZJGJR-UHFFFAOYSA-N
XLogP9.10
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.90
LogP ≤ 59.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-amino-1-piperidin-4-ylbutan-1-one;4-[(3,5-dichloro-4-pyridinyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one;3,4,5-trichloropyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-piperidin-4-ylbutan-1-one;4-[(3,5-dichloro-4-pyridinyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one;3,4,5-trichloropyridine?
The IUPAC name of 4-amino-1-piperidin-4-ylbutan-1-one;4-[(3,5-dichloro-4-pyridinyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one;3,4,5-trichloropyridine (CID 158862933) is 4-amino-1-piperidin-4-ylbutan-1-one;4-[(3,5-dichloro-4-pyridinyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one;3,4,5-trichloropyridine.
What is the SMILES notation for 4-amino-1-piperidin-4-ylbutan-1-one;4-[(3,5-dichloro-4-pyridinyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one;3,4,5-trichloropyridine?
The canonical SMILES for 4-amino-1-piperidin-4-ylbutan-1-one;4-[(3,5-dichloro-4-pyridinyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one;3,4,5-trichloropyridine is Clc1cncc(Cl)c1Cl.NCCCC(=O)C1CCNCC1.O=C(CCCNc1c(Cl)cncc1Cl)C1CCN(c2c(Cl)cncc2Cl)CC1.
What is the InChIKey of 4-amino-1-piperidin-4-ylbutan-1-one;4-[(3,5-dichloro-4-pyridinyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one;3,4,5-trichloropyridine?
The InChIKey is JAWHXUKYUZJGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl4N4O.C9H18N2O.C5H2Cl3N/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;10-5-1-2-9(12)8-3-6-11-7-4-8;6-3-1-9-2-4(7)5(3)8/h8-12H,1-7H2,(H,24,26);8,11H,1-7,10H2;1-2H.
What are the key properties of 4-amino-1-piperidin-4-ylbutan-1-one;4-[(3,5-dichloro-4-pyridinyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one;3,4,5-trichloropyridine?
4-amino-1-piperidin-4-ylbutan-1-one;4-[(3,5-dichloro-4-pyridinyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one;3,4,5-trichloropyridine has a molecular weight of 814.90 g/mol, XLogP of 9.10, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-piperidin-4-ylbutan-1-one;4-[(3,5-dichloro-4-pyridinyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one;3,4,5-trichloropyridine is sourced from PubChem (CID 158862933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).