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

C24H34ClF3N4O3 — CID 129146143

IUPAC2-chloro-6-[4-[1-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
SMILESCC(C)[C@](O)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)n3)CC2)CC1)C(F)(F)F
InChIInChI=1S/C24H34ClF3N4O3/c1-15(2)23(35,24(26,27)28)22(34)32-13-9-17(10-14-32)16-7-11-31(12-8-16)19-6-5-18(20(25)29-19)21(33)30(3)4/h5-6,15-17,35H,7-14H2,1-4H3/t23-/m0/s1
InChIKeyNJSIEMCAVZCKOW-QHCPKHFHSA-N
MW519.01 g/mol
LogP3.84
Rot. Bonds5

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

2-chloro-6-[4-[1-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 129146143) has the molecular formula C24H34ClF3N4O3 and a molecular weight of 519.01 g/mol. Its IUPAC name is 2-chloro-6-[4-[1-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-6-[4-[1-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
PubChem CID129146143
Molecular FormulaC24H34ClF3N4O3
Molecular Weight519.01 g/mol
Exact Mass518.23
IUPAC Name2-chloro-6-[4-[1-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
SMILESCC(C)[C@](O)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)n3)CC2)CC1)C(F)(F)F
InChIInChI=1S/C24H34ClF3N4O3/c1-15(2)23(35,24(26,27)28)22(34)32-13-9-17(10-14-32)16-7-11-31(12-8-16)19-6-5-18(20(25)29-19)21(33)30(3)4/h5-6,15-17,35H,7-14H2,1-4H3/t23-/m0/s1
InChIKeyNJSIEMCAVZCKOW-QHCPKHFHSA-N
XLogP3.84
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.01
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-[1-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?
The IUPAC name of 2-chloro-6-[4-[1-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (CID 129146143) is 2-chloro-6-[4-[1-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-6-[4-[1-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?
The canonical SMILES for 2-chloro-6-[4-[1-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is CC(C)[C@](O)(C(=O)N1CCC(C2CCN(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-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?
The InChIKey is NJSIEMCAVZCKOW-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H34ClF3N4O3/c1-15(2)23(35,24(26,27)28)22(34)32-13-9-17(10-14-32)16-7-11-31(12-8-16)19-6-5-18(20(25)29-19)21(33)30(3)4/h5-6,15-17,35H,7-14H2,1-4H3/t23-/m0/s1.
What are the key properties of 2-chloro-6-[4-[1-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?
2-chloro-6-[4-[1-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 519.01 g/mol, XLogP of 3.84, 5 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-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 129146143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).