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

C25H36ClF3N4O3 — CID 129197019

IUPAC2-chloro-6-[4-[[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
SMILESCC(C)C(O)(C(=O)N1CCC(CC2CCN(c3ccc(C(=O)N(C)C)c(Cl)n3)CC2)CC1)C(F)(F)F
InChIInChI=1S/C25H36ClF3N4O3/c1-16(2)24(36,25(27,28)29)23(35)33-13-9-18(10-14-33)15-17-7-11-32(12-8-17)20-6-5-19(21(26)30-20)22(34)31(3)4/h5-6,16-18,36H,7-15H2,1-4H3
InChIKeyLVAQJHDTYANWOT-UHFFFAOYSA-N
MW533.04 g/mol
LogP4.23
Rot. Bonds6

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

2-chloro-6-[4-[[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 129197019) has the molecular formula C25H36ClF3N4O3 and a molecular weight of 533.04 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]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-6-[4-[[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
PubChem CID129197019
Molecular FormulaC25H36ClF3N4O3
Molecular Weight533.04 g/mol
Exact Mass532.24
IUPAC Name2-chloro-6-[4-[[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
SMILESCC(C)C(O)(C(=O)N1CCC(CC2CCN(c3ccc(C(=O)N(C)C)c(Cl)n3)CC2)CC1)C(F)(F)F
InChIInChI=1S/C25H36ClF3N4O3/c1-16(2)24(36,25(27,28)29)23(35)33-13-9-18(10-14-33)15-17-7-11-32(12-8-17)20-6-5-19(21(26)30-20)22(34)31(3)4/h5-6,16-18,36H,7-15H2,1-4H3
InChIKeyLVAQJHDTYANWOT-UHFFFAOYSA-N
XLogP4.23
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.04
LogP ≤ 54.23
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-[[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?
The IUPAC name of 2-chloro-6-[4-[[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (CID 129197019) is 2-chloro-6-[4-[[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.
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]-N,N-dimethylpyridine-3-carboxamide?
The canonical SMILES for 2-chloro-6-[4-[[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is CC(C)C(O)(C(=O)N1CCC(CC2CCN(c3ccc(C(=O)N(C)C)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]-N,N-dimethylpyridine-3-carboxamide?
The InChIKey is LVAQJHDTYANWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClF3N4O3/c1-16(2)24(36,25(27,28)29)23(35)33-13-9-18(10-14-33)15-17-7-11-32(12-8-17)20-6-5-19(21(26)30-20)22(34)31(3)4/h5-6,16-18,36H,7-15H2,1-4H3.
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]-N,N-dimethylpyridine-3-carboxamide?
2-chloro-6-[4-[[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 533.04 g/mol, XLogP of 4.23, 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]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 129197019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).