N-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

C17H27F3N4O — CID 25130209

IUPACN-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)CCN1CCC(CNC(=O)c2cc(C(F)(F)F)[nH]n2)CC1
InChIInChI=1S/C17H27F3N4O/c1-16(2,3)6-9-24-7-4-12(5-8-24)11-21-15(25)13-10-14(23-22-13)17(18,19)20/h10,12H,4-9,11H2,1-3H3,(H,21,25)(H,22,23)
InChIKeyIHKCRLRMFOLNLH-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.31
Rot. Bonds5

About N-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

N-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 25130209) has the molecular formula C17H27F3N4O and a molecular weight of 360.42 g/mol. Its IUPAC name is N-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID25130209
Molecular FormulaC17H27F3N4O
Molecular Weight360.42 g/mol
Exact Mass360.21
IUPAC NameN-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)CCN1CCC(CNC(=O)c2cc(C(F)(F)F)[nH]n2)CC1
InChIInChI=1S/C17H27F3N4O/c1-16(2,3)6-9-24-7-4-12(5-8-24)11-21-15(25)13-10-14(23-22-13)17(18,19)20/h10,12H,4-9,11H2,1-3H3,(H,21,25)(H,22,23)
InChIKeyIHKCRLRMFOLNLH-UHFFFAOYSA-N
XLogP3.31
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (CID 25130209) is N-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is CC(C)(C)CCN1CCC(CNC(=O)c2cc(C(F)(F)F)[nH]n2)CC1.
What is the InChIKey of N-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is IHKCRLRMFOLNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3N4O/c1-16(2,3)6-9-24-7-4-12(5-8-24)11-21-15(25)13-10-14(23-22-13)17(18,19)20/h10,12H,4-9,11H2,1-3H3,(H,21,25)(H,22,23).
What are the key properties of N-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
N-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 360.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 25130209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).