3-(tetrazol-1-yl)-1-[(3S)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one

C22H23F3N6O — CID 92616534

About 3-(tetrazol-1-yl)-1-[(3S)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one

3-(tetrazol-1-yl)-1-[(3S)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one (PubChem CID 92616534) has the molecular formula C22H23F3N6O and a molecular weight of 444.46 g/mol. Its IUPAC name is 3-(tetrazol-1-yl)-1-[(3S)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(tetrazol-1-yl)-1-[(3S)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one
• PubChem CID: 92616534
• Molecular Formula: C22H23F3N6O
• Molecular Weight: 444.46 g/mol
• Exact Mass: 444.19
• IUPAC Name: 3-(tetrazol-1-yl)-1-[(3S)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one
• SMILES: O=C(CCn1cnnn1)N1CCC[C@H](c2ccc(Cc3cccc(C(F)(F)F)c3)cn2)C1
• InChI: InChI=1S/C22H23F3N6O/c23-22(24,25)19-5-1-3-16(12-19)11-17-6-7-20(26-13-17)18-4-2-9-30(14-18)21(32)8-10-31-15-27-28-29-31/h1,3,5-7,12-13,15,18H,2,4,8-11,14H2/t18-/m0/s1
• InChIKey: OGYYAULNOXIDOQ-SFHVURJKSA-N
• XLogP: 3.47
• TPSA: 76.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.46
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(tetrazol-1-yl)-1-[(3S)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one?

The IUPAC name of 3-(tetrazol-1-yl)-1-[(3S)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one (CID 92616534) is 3-(tetrazol-1-yl)-1-[(3S)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-(tetrazol-1-yl)-1-[(3S)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-(tetrazol-1-yl)-1-[(3S)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one is O=C(CCn1cnnn1)N1CCC[C@H](c2ccc(Cc3cccc(C(F)(F)F)c3)cn2)C1.

What is the InChIKey of 3-(tetrazol-1-yl)-1-[(3S)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one?

The InChIKey is OGYYAULNOXIDOQ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23F3N6O/c23-22(24,25)19-5-1-3-16(12-19)11-17-6-7-20(26-13-17)18-4-2-9-30(14-18)21(32)8-10-31-15-27-28-29-31/h1,3,5-7,12-13,15,18H,2,4,8-11,14H2/t18-/m0/s1.

What are the key properties of 3-(tetrazol-1-yl)-1-[(3S)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one?

3-(tetrazol-1-yl)-1-[(3S)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one has a molecular weight of 444.46 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(tetrazol-1-yl)-1-[(3S)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 92616534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).