1-[4-(pyridazin-3-ylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one

C14H20F3N5O — CID 75533107

IUPAC1-[4-(pyridazin-3-ylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one
SMILESO=C(CCNCC(F)(F)F)N1CCC(Nc2cccnn2)CC1
InChIInChI=1S/C14H20F3N5O/c15-14(16,17)10-18-7-3-13(23)22-8-4-11(5-9-22)20-12-2-1-6-19-21-12/h1-2,6,11,18H,3-5,7-10H2,(H,20,21)
InChIKeyPHEKMXVEXJIAAI-UHFFFAOYSA-N
MW331.34 g/mol
LogP1.42
Rot. Bonds6

About 1-[4-(pyridazin-3-ylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one

1-[4-(pyridazin-3-ylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one (PubChem CID 75533107) has the molecular formula C14H20F3N5O and a molecular weight of 331.34 g/mol. Its IUPAC name is 1-[4-(pyridazin-3-ylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one.

Molecular Properties

Compound Name1-[4-(pyridazin-3-ylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one
PubChem CID75533107
Molecular FormulaC14H20F3N5O
Molecular Weight331.34 g/mol
Exact Mass331.16
IUPAC Name1-[4-(pyridazin-3-ylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one
SMILESO=C(CCNCC(F)(F)F)N1CCC(Nc2cccnn2)CC1
InChIInChI=1S/C14H20F3N5O/c15-14(16,17)10-18-7-3-13(23)22-8-4-11(5-9-22)20-12-2-1-6-19-21-12/h1-2,6,11,18H,3-5,7-10H2,(H,20,21)
InChIKeyPHEKMXVEXJIAAI-UHFFFAOYSA-N
XLogP1.42
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 51.42
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

N-methyl-1-(pyridazin-3-yl)piperidin-4-amine
CID 54594801
5-[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 56778508
2-Pyrazol-1-yl-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one
CID 56778529
2-Methyl-3-pyrazol-1-yl-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one
CID 56778535
4-Methoxy-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]butan-1-one
CID 56778538
3-(4-Methylpyrazol-1-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one
CID 56778547
N-(3-methoxypropyl)-2-[methyl-(1-pyridazin-3-ylpiperidin-3-yl)amino]acetamide
CID 56802872
N-cyclohexyl-3-[2-[(pyridazin-3-ylamino)methyl]morpholin-4-yl]propanamide
CID 71872269
2,2-dimethyl-N-[3-oxo-3-[4-(pyridazin-3-ylamino)piperidin-1-yl]propyl]propanamide
CID 71878645
4-Tert-butylsulfanyl-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]butan-1-one
CID 75388261
N-[2-(dimethylamino)ethyl]-2-(1-pyridazin-3-ylpiperidin-4-yl)acetamide
CID 95817059
N-methyl-N-(piperidin-4-yl)pyridazin-3-amine dihydrobromide
CID 54593964

Frequently Asked Questions

What is the IUPAC name of 1-[4-(pyridazin-3-ylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one?
The IUPAC name of 1-[4-(pyridazin-3-ylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one (CID 75533107) is 1-[4-(pyridazin-3-ylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one.
What is the SMILES notation for 1-[4-(pyridazin-3-ylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one?
The canonical SMILES for 1-[4-(pyridazin-3-ylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one is O=C(CCNCC(F)(F)F)N1CCC(Nc2cccnn2)CC1.
What is the InChIKey of 1-[4-(pyridazin-3-ylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one?
The InChIKey is PHEKMXVEXJIAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N5O/c15-14(16,17)10-18-7-3-13(23)22-8-4-11(5-9-22)20-12-2-1-6-19-21-12/h1-2,6,11,18H,3-5,7-10H2,(H,20,21).
What are the key properties of 1-[4-(pyridazin-3-ylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one?
1-[4-(pyridazin-3-ylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one has a molecular weight of 331.34 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(pyridazin-3-ylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one is sourced from PubChem (CID 75533107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).