[4-fluoro-4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone

C22H19F4N5O — CID 163385912

IUPAC[4-fluoro-4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone
SMILESO=C(c1cccnc1-c1ccncc1)N1CCC(F)(Cc2ccc(C(F)(F)F)nn2)CC1
InChIInChI=1S/C22H19F4N5O/c23-21(14-16-3-4-18(30-29-16)22(24,25)26)7-12-31(13-8-21)20(32)17-2-1-9-28-19(17)15-5-10-27-11-6-15/h1-6,9-11H,7-8,12-14H2
InChIKeyAFQCHNREJUZZIT-UHFFFAOYSA-N
MW445.42 g/mol
LogP4.14
Rot. Bonds4

About [4-fluoro-4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone

[4-fluoro-4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone (PubChem CID 163385912) has the molecular formula C22H19F4N5O and a molecular weight of 445.42 g/mol. Its IUPAC name is [4-fluoro-4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-fluoro-4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone
PubChem CID163385912
Molecular FormulaC22H19F4N5O
Molecular Weight445.42 g/mol
Exact Mass445.15
IUPAC Name[4-fluoro-4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone
SMILESO=C(c1cccnc1-c1ccncc1)N1CCC(F)(Cc2ccc(C(F)(F)F)nn2)CC1
InChIInChI=1S/C22H19F4N5O/c23-21(14-16-3-4-18(30-29-16)22(24,25)26)7-12-31(13-8-21)20(32)17-2-1-9-28-19(17)15-5-10-27-11-6-15/h1-6,9-11H,7-8,12-14H2
InChIKeyAFQCHNREJUZZIT-UHFFFAOYSA-N
XLogP4.14
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone?
The IUPAC name of [4-fluoro-4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone (CID 163385912) is [4-fluoro-4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone.
What is the SMILES notation for [4-fluoro-4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone?
The canonical SMILES for [4-fluoro-4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone is O=C(c1cccnc1-c1ccncc1)N1CCC(F)(Cc2ccc(C(F)(F)F)nn2)CC1.
What is the InChIKey of [4-fluoro-4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone?
The InChIKey is AFQCHNREJUZZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N5O/c23-21(14-16-3-4-18(30-29-16)22(24,25)26)7-12-31(13-8-21)20(32)17-2-1-9-28-19(17)15-5-10-27-11-6-15/h1-6,9-11H,7-8,12-14H2.
What are the key properties of [4-fluoro-4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone?
[4-fluoro-4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone has a molecular weight of 445.42 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone is sourced from PubChem (CID 163385912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).