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

C17H26F4N4O — CID 59455840

IUPACN-[[1-(3,3-dimethylbutyl)-4-fluoropiperidin-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)CCN1CCC(F)(CNC(=O)c2cc(C(F)(F)F)[nH]n2)CC1
InChIInChI=1S/C17H26F4N4O/c1-15(2,3)4-7-25-8-5-16(18,6-9-25)11-22-14(26)12-10-13(24-23-12)17(19,20)21/h10H,4-9,11H2,1-3H3,(H,22,26)(H,23,24)
InChIKeyVHFWQKOCQFWOEU-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.40
Rot. Bonds5

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

N-[[1-(3,3-dimethylbutyl)-4-fluoropiperidin-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 59455840) has the molecular formula C17H26F4N4O and a molecular weight of 378.41 g/mol. Its IUPAC name is N-[[1-(3,3-dimethylbutyl)-4-fluoropiperidin-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[1-(3,3-dimethylbutyl)-4-fluoropiperidin-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID59455840
Molecular FormulaC17H26F4N4O
Molecular Weight378.41 g/mol
Exact Mass378.20
IUPAC NameN-[[1-(3,3-dimethylbutyl)-4-fluoropiperidin-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)CCN1CCC(F)(CNC(=O)c2cc(C(F)(F)F)[nH]n2)CC1
InChIInChI=1S/C17H26F4N4O/c1-15(2,3)4-7-25-8-5-16(18,6-9-25)11-22-14(26)12-10-13(24-23-12)17(19,20)21/h10H,4-9,11H2,1-3H3,(H,22,26)(H,23,24)
InChIKeyVHFWQKOCQFWOEU-UHFFFAOYSA-N
XLogP3.40
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.40
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)-4-fluoropiperidin-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[[1-(3,3-dimethylbutyl)-4-fluoropiperidin-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (CID 59455840) is N-[[1-(3,3-dimethylbutyl)-4-fluoropiperidin-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[[1-(3,3-dimethylbutyl)-4-fluoropiperidin-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[[1-(3,3-dimethylbutyl)-4-fluoropiperidin-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is CC(C)(C)CCN1CCC(F)(CNC(=O)c2cc(C(F)(F)F)[nH]n2)CC1.
What is the InChIKey of N-[[1-(3,3-dimethylbutyl)-4-fluoropiperidin-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is VHFWQKOCQFWOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F4N4O/c1-15(2,3)4-7-25-8-5-16(18,6-9-25)11-22-14(26)12-10-13(24-23-12)17(19,20)21/h10H,4-9,11H2,1-3H3,(H,22,26)(H,23,24).
What are the key properties of N-[[1-(3,3-dimethylbutyl)-4-fluoropiperidin-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
N-[[1-(3,3-dimethylbutyl)-4-fluoropiperidin-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 378.41 g/mol, XLogP of 3.40, 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)-4-fluoropiperidin-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 59455840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).