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

C22H32ClF3N4O3 — CID 134437313

IUPAC2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
SMILESCC(C)C(O)(C(=O)NCCCC1CCN(c2ccc(C(=O)N(C)C)c(Cl)n2)CC1)C(F)(F)F
InChIInChI=1S/C22H32ClF3N4O3/c1-14(2)21(33,22(24,25)26)20(32)27-11-5-6-15-9-12-30(13-10-15)17-8-7-16(18(23)28-17)19(31)29(3)4/h7-8,14-15,33H,5-6,9-13H2,1-4H3,(H,27,32)
InChIKeyGRHXDFLBHJOCQF-UHFFFAOYSA-N
MW492.97 g/mol
LogP3.50
Rot. Bonds8

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

2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 134437313) has the molecular formula C22H32ClF3N4O3 and a molecular weight of 492.97 g/mol. Its IUPAC name is 2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
PubChem CID134437313
Molecular FormulaC22H32ClF3N4O3
Molecular Weight492.97 g/mol
Exact Mass492.21
IUPAC Name2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
SMILESCC(C)C(O)(C(=O)NCCCC1CCN(c2ccc(C(=O)N(C)C)c(Cl)n2)CC1)C(F)(F)F
InChIInChI=1S/C22H32ClF3N4O3/c1-14(2)21(33,22(24,25)26)20(32)27-11-5-6-15-9-12-30(13-10-15)17-8-7-16(18(23)28-17)19(31)29(3)4/h7-8,14-15,33H,5-6,9-13H2,1-4H3,(H,27,32)
InChIKeyGRHXDFLBHJOCQF-UHFFFAOYSA-N
XLogP3.50
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.97
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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]amino]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]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (CID 134437313) is 2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]amino]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]amino]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]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is CC(C)C(O)(C(=O)NCCCC1CCN(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]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?
The InChIKey is GRHXDFLBHJOCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClF3N4O3/c1-14(2)21(33,22(24,25)26)20(32)27-11-5-6-15-9-12-30(13-10-15)17-8-7-16(18(23)28-17)19(31)29(3)4/h7-8,14-15,33H,5-6,9-13H2,1-4H3,(H,27,32).
What are the key properties of 2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?
2-chloro-6-[4-[3-[[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 492.97 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 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]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 134437313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).