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

C23H31ClF3N3O3 — CID 155263328

IUPAC2-chloro-6-[4-[[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde
SMILESCC(C)C(O)(C(=O)N1CCC(CC2CCN(c3ccc(C=O)c(Cl)n3)CC2)CC1)C(F)(F)F
InChIInChI=1S/C23H31ClF3N3O3/c1-15(2)22(33,23(25,26)27)21(32)30-11-7-17(8-12-30)13-16-5-9-29(10-6-16)19-4-3-18(14-31)20(24)28-19/h3-4,14-17,33H,5-13H2,1-2H3
InChIKeyPLAYMJSPHBMHQN-UHFFFAOYSA-N
MW489.97 g/mol
LogP4.34
Rot. Bonds6

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

2-chloro-6-[4-[[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde (PubChem CID 155263328) has the molecular formula C23H31ClF3N3O3 and a molecular weight of 489.97 g/mol. Its IUPAC name is 2-chloro-6-[4-[[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-chloro-6-[4-[[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde
PubChem CID155263328
Molecular FormulaC23H31ClF3N3O3
Molecular Weight489.97 g/mol
Exact Mass489.20
IUPAC Name2-chloro-6-[4-[[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde
SMILESCC(C)C(O)(C(=O)N1CCC(CC2CCN(c3ccc(C=O)c(Cl)n3)CC2)CC1)C(F)(F)F
InChIInChI=1S/C23H31ClF3N3O3/c1-15(2)22(33,23(25,26)27)21(32)30-11-7-17(8-12-30)13-16-5-9-29(10-6-16)19-4-3-18(14-31)20(24)28-19/h3-4,14-17,33H,5-13H2,1-2H3
InChIKeyPLAYMJSPHBMHQN-UHFFFAOYSA-N
XLogP4.34
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.97
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde?
The IUPAC name of 2-chloro-6-[4-[[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde (CID 155263328) is 2-chloro-6-[4-[[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde.
What is the SMILES notation for 2-chloro-6-[4-[[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde?
The canonical SMILES for 2-chloro-6-[4-[[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde is CC(C)C(O)(C(=O)N1CCC(CC2CCN(c3ccc(C=O)c(Cl)n3)CC2)CC1)C(F)(F)F.
What is the InChIKey of 2-chloro-6-[4-[[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde?
The InChIKey is PLAYMJSPHBMHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClF3N3O3/c1-15(2)22(33,23(25,26)27)21(32)30-11-7-17(8-12-30)13-16-5-9-29(10-6-16)19-4-3-18(14-31)20(24)28-19/h3-4,14-17,33H,5-13H2,1-2H3.
What are the key properties of 2-chloro-6-[4-[[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde?
2-chloro-6-[4-[[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde has a molecular weight of 489.97 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-[[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde is sourced from PubChem (CID 155263328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).