2-[5-chloro-1-methyl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[1-(3,3-dimethylbutyl)piperidin-4-yl]acetamide

C23H31ClF3N5O — CID 166083329

IUPAC2-[5-chloro-1-methyl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[1-(3,3-dimethylbutyl)piperidin-4-yl]acetamide
SMILESCn1nc(-c2cccc(C(F)(F)F)n2)c(CC(=O)NC2CCN(CCC(C)(C)C)CC2)c1Cl
InChIInChI=1S/C23H31ClF3N5O/c1-22(2,3)10-13-32-11-8-15(9-12-32)28-19(33)14-16-20(30-31(4)21(16)24)17-6-5-7-18(29-17)23(25,26)27/h5-7,15H,8-14H2,1-4H3,(H,28,33)
InChIKeyMHGFMXNKXXFGKL-UHFFFAOYSA-N
MW485.98 g/mol
LogP4.71
Rot. Bonds6

About 2-[5-chloro-1-methyl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[1-(3,3-dimethylbutyl)piperidin-4-yl]acetamide

2-[5-chloro-1-methyl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[1-(3,3-dimethylbutyl)piperidin-4-yl]acetamide (PubChem CID 166083329) has the molecular formula C23H31ClF3N5O and a molecular weight of 485.98 g/mol. Its IUPAC name is 2-[5-chloro-1-methyl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[1-(3,3-dimethylbutyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[5-chloro-1-methyl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[1-(3,3-dimethylbutyl)piperidin-4-yl]acetamide
PubChem CID166083329
Molecular FormulaC23H31ClF3N5O
Molecular Weight485.98 g/mol
Exact Mass485.22
IUPAC Name2-[5-chloro-1-methyl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[1-(3,3-dimethylbutyl)piperidin-4-yl]acetamide
SMILESCn1nc(-c2cccc(C(F)(F)F)n2)c(CC(=O)NC2CCN(CCC(C)(C)C)CC2)c1Cl
InChIInChI=1S/C23H31ClF3N5O/c1-22(2,3)10-13-32-11-8-15(9-12-32)28-19(33)14-16-20(30-31(4)21(16)24)17-6-5-7-18(29-17)23(25,26)27/h5-7,15H,8-14H2,1-4H3,(H,28,33)
InChIKeyMHGFMXNKXXFGKL-UHFFFAOYSA-N
XLogP4.71
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.98
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-1-methyl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[1-(3,3-dimethylbutyl)piperidin-4-yl]acetamide?
The IUPAC name of 2-[5-chloro-1-methyl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[1-(3,3-dimethylbutyl)piperidin-4-yl]acetamide (CID 166083329) is 2-[5-chloro-1-methyl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[1-(3,3-dimethylbutyl)piperidin-4-yl]acetamide.
What is the SMILES notation for 2-[5-chloro-1-methyl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[1-(3,3-dimethylbutyl)piperidin-4-yl]acetamide?
The canonical SMILES for 2-[5-chloro-1-methyl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[1-(3,3-dimethylbutyl)piperidin-4-yl]acetamide is Cn1nc(-c2cccc(C(F)(F)F)n2)c(CC(=O)NC2CCN(CCC(C)(C)C)CC2)c1Cl.
What is the InChIKey of 2-[5-chloro-1-methyl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[1-(3,3-dimethylbutyl)piperidin-4-yl]acetamide?
The InChIKey is MHGFMXNKXXFGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClF3N5O/c1-22(2,3)10-13-32-11-8-15(9-12-32)28-19(33)14-16-20(30-31(4)21(16)24)17-6-5-7-18(29-17)23(25,26)27/h5-7,15H,8-14H2,1-4H3,(H,28,33).
What are the key properties of 2-[5-chloro-1-methyl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[1-(3,3-dimethylbutyl)piperidin-4-yl]acetamide?
2-[5-chloro-1-methyl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[1-(3,3-dimethylbutyl)piperidin-4-yl]acetamide has a molecular weight of 485.98 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-1-methyl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[1-(3,3-dimethylbutyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 166083329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).