6-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-2-methylpyridine-3-carbaldehyde

C23H32F3N3O3 — CID 129145995

IUPAC6-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-2-methylpyridine-3-carbaldehyde
SMILESCc1nc(N2CCC(C3CCN(C(=O)C(O)(C(C)C)C(F)(F)F)CC3)CC2)ccc1C=O
InChIInChI=1S/C23H32F3N3O3/c1-15(2)22(32,23(24,25)26)21(31)29-12-8-18(9-13-29)17-6-10-28(11-7-17)20-5-4-19(14-30)16(3)27-20/h4-5,14-15,17-18,32H,6-13H2,1-3H3
InChIKeyDVFCLTSIOUGPLL-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.61
Rot. Bonds5

About 6-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-2-methylpyridine-3-carbaldehyde

6-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-2-methylpyridine-3-carbaldehyde (PubChem CID 129145995) has the molecular formula C23H32F3N3O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 6-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-2-methylpyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-2-methylpyridine-3-carbaldehyde
PubChem CID129145995
Molecular FormulaC23H32F3N3O3
Molecular Weight455.52 g/mol
Exact Mass455.24
IUPAC Name6-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-2-methylpyridine-3-carbaldehyde
SMILESCc1nc(N2CCC(C3CCN(C(=O)C(O)(C(C)C)C(F)(F)F)CC3)CC2)ccc1C=O
InChIInChI=1S/C23H32F3N3O3/c1-15(2)22(32,23(24,25)26)21(31)29-12-8-18(9-13-29)17-6-10-28(11-7-17)20-5-4-19(14-30)16(3)27-20/h4-5,14-15,17-18,32H,6-13H2,1-3H3
InChIKeyDVFCLTSIOUGPLL-UHFFFAOYSA-N
XLogP3.61
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-2-methylpyridine-3-carbaldehyde?
The IUPAC name of 6-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-2-methylpyridine-3-carbaldehyde (CID 129145995) is 6-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-2-methylpyridine-3-carbaldehyde.
What is the SMILES notation for 6-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-2-methylpyridine-3-carbaldehyde?
The canonical SMILES for 6-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-2-methylpyridine-3-carbaldehyde is Cc1nc(N2CCC(C3CCN(C(=O)C(O)(C(C)C)C(F)(F)F)CC3)CC2)ccc1C=O.
What is the InChIKey of 6-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-2-methylpyridine-3-carbaldehyde?
The InChIKey is DVFCLTSIOUGPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N3O3/c1-15(2)22(32,23(24,25)26)21(31)29-12-8-18(9-13-29)17-6-10-28(11-7-17)20-5-4-19(14-30)16(3)27-20/h4-5,14-15,17-18,32H,6-13H2,1-3H3.
What are the key properties of 6-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-2-methylpyridine-3-carbaldehyde?
6-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-2-methylpyridine-3-carbaldehyde has a molecular weight of 455.52 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-2-methylpyridine-3-carbaldehyde is sourced from PubChem (CID 129145995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).