(3R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C25H18F10N4O2 — CID 160615293

IUPAC(3R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESN[C@H]1CN(c2ccc(-c3ccc(F)cc3)nn2)CCC1c1cc(F)c(F)cc1F.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H18F4N4.C4F6O2/c22-13-3-1-12(2-4-13)20-5-6-21(28-27-20)29-8-7-14(19(26)11-29)15-9-17(24)18(25)10-16(15)23;5-3(6,7)1(11)2(12)4(8,9)10/h1-6,9-10,14,19H,7-8,11,26H2;/t14?,19-;/m0./s1
InChIKeyRFZXRJAVPJOQIY-XEJVECFOSA-N
MW596.43 g/mol
LogP5.27
Rot. Bonds4

About (3R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione

(3R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 160615293) has the molecular formula C25H18F10N4O2 and a molecular weight of 596.43 g/mol. Its IUPAC name is (3R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound Name(3R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID160615293
Molecular FormulaC25H18F10N4O2
Molecular Weight596.43 g/mol
Exact Mass596.13
IUPAC Name(3R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESN[C@H]1CN(c2ccc(-c3ccc(F)cc3)nn2)CCC1c1cc(F)c(F)cc1F.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H18F4N4.C4F6O2/c22-13-3-1-12(2-4-13)20-5-6-21(28-27-20)29-8-7-14(19(26)11-29)15-9-17(24)18(25)10-16(15)23;5-3(6,7)1(11)2(12)4(8,9)10/h1-6,9-10,14,19H,7-8,11,26H2;/t14?,19-;/m0./s1
InChIKeyRFZXRJAVPJOQIY-XEJVECFOSA-N
XLogP5.27
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.43
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(3R,4R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate
CID 86761274
1-[6-(4-fluorophenyl)pyridazin-3-yl]pyrrolidin-3-ol
CID 56770273
1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidin-4-amine
CID 56770269
7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-fluoro-2-methylpyrimido[1,2-b]pyridazin-4-one
CID 70794333
(4R)-1-(3-methylpyrido[2,3-b]pyrazin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine
CID 70324409
1-(6-phenylpyridazin-3-yl)pyrrolidine-3-carboxylic acid
CID 116972743
1-[6-(3,5-difluorophenyl)pyridazin-3-yl]piperidine-3-carboxylic acid
CID 56770353
N-(3-ethoxypropyl)-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 51691180
3-(4-cyclohexyloxypiperidin-1-yl)-6-(4-fluorophenyl)pyridazine
CID 133278346
(3R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-pyridin-4-ylpiperidine-3-carboxamide
CID 30353337
N-[(4-chlorophenyl)methyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 30362689
1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-(2-piperidin-1-ylethyl)piperidine-3-carboxamide
CID 53004866

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of (3R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 160615293) is (3R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for (3R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for (3R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione is N[C@H]1CN(c2ccc(-c3ccc(F)cc3)nn2)CCC1c1cc(F)c(F)cc1F.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (3R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is RFZXRJAVPJOQIY-XEJVECFOSA-N. The full InChI is InChI=1S/C21H18F4N4.C4F6O2/c22-13-3-1-12(2-4-13)20-5-6-21(28-27-20)29-8-7-14(19(26)11-29)15-9-17(24)18(25)10-16(15)23;5-3(6,7)1(11)2(12)4(8,9)10/h1-6,9-10,14,19H,7-8,11,26H2;/t14?,19-;/m0./s1.
What are the key properties of (3R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
(3R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 596.43 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 160615293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).