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

C24H33ClF3N5O — CID 166083630

IUPAC2-[5-chloro-1-ethyl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[1-(3,3-dimethylbutyl)piperidin-4-yl]acetamide
SMILESCCn1nc(-c2cccc(C(F)(F)F)n2)c(CC(=O)NC2CCN(CCC(C)(C)C)CC2)c1Cl
InChIInChI=1S/C24H33ClF3N5O/c1-5-33-22(25)17(21(31-33)18-7-6-8-19(30-18)24(26,27)28)15-20(34)29-16-9-12-32(13-10-16)14-11-23(2,3)4/h6-8,16H,5,9-15H2,1-4H3,(H,29,34)
InChIKeyOACWPJIYKDPQRW-UHFFFAOYSA-N
MW500.01 g/mol
LogP5.20
Rot. Bonds7

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

2-[5-chloro-1-ethyl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[1-(3,3-dimethylbutyl)piperidin-4-yl]acetamide (PubChem CID 166083630) has the molecular formula C24H33ClF3N5O and a molecular weight of 500.01 g/mol. Its IUPAC name is 2-[5-chloro-1-ethyl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[1-(3,3-dimethylbutyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[5-chloro-1-ethyl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[1-(3,3-dimethylbutyl)piperidin-4-yl]acetamide
PubChem CID166083630
Molecular FormulaC24H33ClF3N5O
Molecular Weight500.01 g/mol
Exact Mass499.23
IUPAC Name2-[5-chloro-1-ethyl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[1-(3,3-dimethylbutyl)piperidin-4-yl]acetamide
SMILESCCn1nc(-c2cccc(C(F)(F)F)n2)c(CC(=O)NC2CCN(CCC(C)(C)C)CC2)c1Cl
InChIInChI=1S/C24H33ClF3N5O/c1-5-33-22(25)17(21(31-33)18-7-6-8-19(30-18)24(26,27)28)15-20(34)29-16-9-12-32(13-10-16)14-11-23(2,3)4/h6-8,16H,5,9-15H2,1-4H3,(H,29,34)
InChIKeyOACWPJIYKDPQRW-UHFFFAOYSA-N
XLogP5.20
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.01
LogP ≤ 55.20
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-ethyl-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-ethyl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[1-(3,3-dimethylbutyl)piperidin-4-yl]acetamide (CID 166083630) is 2-[5-chloro-1-ethyl-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-ethyl-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-ethyl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[1-(3,3-dimethylbutyl)piperidin-4-yl]acetamide is CCn1nc(-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-ethyl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[1-(3,3-dimethylbutyl)piperidin-4-yl]acetamide?
The InChIKey is OACWPJIYKDPQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClF3N5O/c1-5-33-22(25)17(21(31-33)18-7-6-8-19(30-18)24(26,27)28)15-20(34)29-16-9-12-32(13-10-16)14-11-23(2,3)4/h6-8,16H,5,9-15H2,1-4H3,(H,29,34).
What are the key properties of 2-[5-chloro-1-ethyl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[1-(3,3-dimethylbutyl)piperidin-4-yl]acetamide?
2-[5-chloro-1-ethyl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[1-(3,3-dimethylbutyl)piperidin-4-yl]acetamide has a molecular weight of 500.01 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-1-ethyl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[1-(3,3-dimethylbutyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 166083630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).