2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

C23H34ClF3N4O3 — CID 134437241

IUPAC2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
SMILESCC(C)C(O)(C(=O)N(C)CCCC1CCN(c2ccc(C(=O)N(C)C)c(Cl)n2)CC1)C(F)(F)F
InChIInChI=1S/C23H34ClF3N4O3/c1-15(2)22(34,23(25,26)27)21(33)30(5)12-6-7-16-10-13-31(14-11-16)18-9-8-17(19(24)28-18)20(32)29(3)4/h8-9,15-16,34H,6-7,10-14H2,1-5H3
InChIKeyUPKNMVKRRDAUMB-UHFFFAOYSA-N
MW507.00 g/mol
LogP3.84
Rot. Bonds8

About 2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 134437241) has the molecular formula C23H34ClF3N4O3 and a molecular weight of 507.00 g/mol. Its IUPAC name is 2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
PubChem CID134437241
Molecular FormulaC23H34ClF3N4O3
Molecular Weight507.00 g/mol
Exact Mass506.23
IUPAC Name2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
SMILESCC(C)C(O)(C(=O)N(C)CCCC1CCN(c2ccc(C(=O)N(C)C)c(Cl)n2)CC1)C(F)(F)F
InChIInChI=1S/C23H34ClF3N4O3/c1-15(2)22(34,23(25,26)27)21(33)30(5)12-6-7-16-10-13-31(14-11-16)18-9-8-17(19(24)28-18)20(32)29(3)4/h8-9,15-16,34H,6-7,10-14H2,1-5H3
InChIKeyUPKNMVKRRDAUMB-UHFFFAOYSA-N
XLogP3.84
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.00
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?
The IUPAC name of 2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (CID 134437241) is 2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?
The canonical SMILES for 2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is CC(C)C(O)(C(=O)N(C)CCCC1CCN(c2ccc(C(=O)N(C)C)c(Cl)n2)CC1)C(F)(F)F.
What is the InChIKey of 2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?
The InChIKey is UPKNMVKRRDAUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClF3N4O3/c1-15(2)22(34,23(25,26)27)21(33)30(5)12-6-7-16-10-13-31(14-11-16)18-9-8-17(19(24)28-18)20(32)29(3)4/h8-9,15-16,34H,6-7,10-14H2,1-5H3.
What are the key properties of 2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?
2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 507.00 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 134437241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).