(5R)-3-[(6-aminopyridazin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-5-(trifluoromethyl)piperidin-2-one

C20H23F3N4O2 — CID 170340560

IUPAC(5R)-3-[(6-aminopyridazin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-5-(trifluoromethyl)piperidin-2-one
SMILESCOc1ccc(CN2C[C@H](C(F)(F)F)CC(C)(Cc3ccc(N)nn3)C2=O)cc1
InChIInChI=1S/C20H23F3N4O2/c1-19(10-15-5-8-17(24)26-25-15)9-14(20(21,22)23)12-27(18(19)28)11-13-3-6-16(29-2)7-4-13/h3-8,14H,9-12H2,1-2H3,(H2,24,26)/t14-,19?/m1/s1
InChIKeyPTELKOUZMCVKKG-MJTSIZKDSA-N
MW408.42 g/mol
LogP3.23
Rot. Bonds5

About (5R)-3-[(6-aminopyridazin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-5-(trifluoromethyl)piperidin-2-one

(5R)-3-[(6-aminopyridazin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-5-(trifluoromethyl)piperidin-2-one (PubChem CID 170340560) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is (5R)-3-[(6-aminopyridazin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-5-(trifluoromethyl)piperidin-2-one.

Molecular Properties

Compound Name(5R)-3-[(6-aminopyridazin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-5-(trifluoromethyl)piperidin-2-one
PubChem CID170340560
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name(5R)-3-[(6-aminopyridazin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-5-(trifluoromethyl)piperidin-2-one
SMILESCOc1ccc(CN2C[C@H](C(F)(F)F)CC(C)(Cc3ccc(N)nn3)C2=O)cc1
InChIInChI=1S/C20H23F3N4O2/c1-19(10-15-5-8-17(24)26-25-15)9-14(20(21,22)23)12-27(18(19)28)11-13-3-6-16(29-2)7-4-13/h3-8,14H,9-12H2,1-2H3,(H2,24,26)/t14-,19?/m1/s1
InChIKeyPTELKOUZMCVKKG-MJTSIZKDSA-N
XLogP3.23
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[(6-aminopyridazin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-5-(trifluoromethyl)piperidin-2-one?
The IUPAC name of (5R)-3-[(6-aminopyridazin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-5-(trifluoromethyl)piperidin-2-one (CID 170340560) is (5R)-3-[(6-aminopyridazin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-5-(trifluoromethyl)piperidin-2-one.
What is the SMILES notation for (5R)-3-[(6-aminopyridazin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-5-(trifluoromethyl)piperidin-2-one?
The canonical SMILES for (5R)-3-[(6-aminopyridazin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-5-(trifluoromethyl)piperidin-2-one is COc1ccc(CN2C[C@H](C(F)(F)F)CC(C)(Cc3ccc(N)nn3)C2=O)cc1.
What is the InChIKey of (5R)-3-[(6-aminopyridazin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-5-(trifluoromethyl)piperidin-2-one?
The InChIKey is PTELKOUZMCVKKG-MJTSIZKDSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c1-19(10-15-5-8-17(24)26-25-15)9-14(20(21,22)23)12-27(18(19)28)11-13-3-6-16(29-2)7-4-13/h3-8,14H,9-12H2,1-2H3,(H2,24,26)/t14-,19?/m1/s1.
What are the key properties of (5R)-3-[(6-aminopyridazin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-5-(trifluoromethyl)piperidin-2-one?
(5R)-3-[(6-aminopyridazin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-5-(trifluoromethyl)piperidin-2-one has a molecular weight of 408.42 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[(6-aminopyridazin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-5-(trifluoromethyl)piperidin-2-one is sourced from PubChem (CID 170340560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).