3,5-dimethyl-N-[(1R)-1-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]ethyl]-1,2-oxazole-4-carboxamide

C18H22F3N5O2 — CID 146081588

IUPAC3,5-dimethyl-N-[(1R)-1-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]ethyl]-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)N[C@H](C)C1CCN(c2ccc(C(F)(F)F)nn2)CC1
InChIInChI=1S/C18H22F3N5O2/c1-10(22-17(27)16-11(2)25-28-12(16)3)13-6-8-26(9-7-13)15-5-4-14(23-24-15)18(19,20)21/h4-5,10,13H,6-9H2,1-3H3,(H,22,27)/t10-/m1/s1
InChIKeyXDEQXAWDHAWGAX-SNVBAGLBSA-N
MW397.40 g/mol
LogP3.14
Rot. Bonds4

About 3,5-dimethyl-N-[(1R)-1-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]ethyl]-1,2-oxazole-4-carboxamide

3,5-dimethyl-N-[(1R)-1-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]ethyl]-1,2-oxazole-4-carboxamide (PubChem CID 146081588) has the molecular formula C18H22F3N5O2 and a molecular weight of 397.40 g/mol. Its IUPAC name is 3,5-dimethyl-N-[(1R)-1-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]ethyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[(1R)-1-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]ethyl]-1,2-oxazole-4-carboxamide
PubChem CID146081588
Molecular FormulaC18H22F3N5O2
Molecular Weight397.40 g/mol
Exact Mass397.17
IUPAC Name3,5-dimethyl-N-[(1R)-1-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]ethyl]-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)N[C@H](C)C1CCN(c2ccc(C(F)(F)F)nn2)CC1
InChIInChI=1S/C18H22F3N5O2/c1-10(22-17(27)16-11(2)25-28-12(16)3)13-6-8-26(9-7-13)15-5-4-14(23-24-15)18(19,20)21/h4-5,10,13H,6-9H2,1-3H3,(H,22,27)/t10-/m1/s1
InChIKeyXDEQXAWDHAWGAX-SNVBAGLBSA-N
XLogP3.14
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[(1R)-1-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]ethyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3,5-dimethyl-N-[(1R)-1-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]ethyl]-1,2-oxazole-4-carboxamide (CID 146081588) is 3,5-dimethyl-N-[(1R)-1-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]ethyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-[(1R)-1-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]ethyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-[(1R)-1-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]ethyl]-1,2-oxazole-4-carboxamide is Cc1noc(C)c1C(=O)N[C@H](C)C1CCN(c2ccc(C(F)(F)F)nn2)CC1.
What is the InChIKey of 3,5-dimethyl-N-[(1R)-1-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]ethyl]-1,2-oxazole-4-carboxamide?
The InChIKey is XDEQXAWDHAWGAX-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H22F3N5O2/c1-10(22-17(27)16-11(2)25-28-12(16)3)13-6-8-26(9-7-13)15-5-4-14(23-24-15)18(19,20)21/h4-5,10,13H,6-9H2,1-3H3,(H,22,27)/t10-/m1/s1.
What are the key properties of 3,5-dimethyl-N-[(1R)-1-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]ethyl]-1,2-oxazole-4-carboxamide?
3,5-dimethyl-N-[(1R)-1-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]ethyl]-1,2-oxazole-4-carboxamide has a molecular weight of 397.40 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[(1R)-1-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]ethyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 146081588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).