2-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]acetamide

C24H36FN5O — CID 86895470

IUPAC2-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]acetamide
SMILESCc1nc(C)n(CC2CCCN(CC(=O)NC(CC(C)(C)C)c3ccc(F)cc3)C2)n1
InChIInChI=1S/C24H36FN5O/c1-17-26-18(2)30(28-17)15-19-7-6-12-29(14-19)16-23(31)27-22(13-24(3,4)5)20-8-10-21(25)11-9-20/h8-11,19,22H,6-7,12-16H2,1-5H3,(H,27,31)
InChIKeyGUWIBZXRYIOTGL-UHFFFAOYSA-N
MW429.58 g/mol
LogP4.04
Rot. Bonds7

About 2-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]acetamide

2-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]acetamide (PubChem CID 86895470) has the molecular formula C24H36FN5O and a molecular weight of 429.58 g/mol. Its IUPAC name is 2-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]acetamide.

Molecular Properties

Compound Name2-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]acetamide
PubChem CID86895470
Molecular FormulaC24H36FN5O
Molecular Weight429.58 g/mol
Exact Mass429.29
IUPAC Name2-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]acetamide
SMILESCc1nc(C)n(CC2CCCN(CC(=O)NC(CC(C)(C)C)c3ccc(F)cc3)C2)n1
InChIInChI=1S/C24H36FN5O/c1-17-26-18(2)30(28-17)15-19-7-6-12-29(14-19)16-23(31)27-22(13-24(3,4)5)20-8-10-21(25)11-9-20/h8-11,19,22H,6-7,12-16H2,1-5H3,(H,27,31)
InChIKeyGUWIBZXRYIOTGL-UHFFFAOYSA-N
XLogP4.04
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.58
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-[3-(methylamino)piperidin-1-yl]acetamide;hydrochloride
CID 119920123
N-(2,5-dimethylpyrazol-3-yl)-2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]acetamide
CID 95331668
N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-thiomorpholin-4-ylacetamide
CID 86889513
2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 95331816
1-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 124565090
N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 87017122
N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]acetamide
CID 86895516
2-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 120670236
2-(cyclopropylmethylamino)-N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]acetamide;hydrochloride
CID 119724732
N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)acetamide
CID 86894390
N-cyclopentyl-3-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]propanamide
CID 95346735
(3S)-1-(cyclohexylmethyl)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine
CID 95332981

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]acetamide?
The IUPAC name of 2-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]acetamide (CID 86895470) is 2-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]acetamide.
What is the SMILES notation for 2-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]acetamide?
The canonical SMILES for 2-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]acetamide is Cc1nc(C)n(CC2CCCN(CC(=O)NC(CC(C)(C)C)c3ccc(F)cc3)C2)n1.
What is the InChIKey of 2-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]acetamide?
The InChIKey is GUWIBZXRYIOTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36FN5O/c1-17-26-18(2)30(28-17)15-19-7-6-12-29(14-19)16-23(31)27-22(13-24(3,4)5)20-8-10-21(25)11-9-20/h8-11,19,22H,6-7,12-16H2,1-5H3,(H,27,31).
What are the key properties of 2-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]acetamide?
2-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]acetamide has a molecular weight of 429.58 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]acetamide is sourced from PubChem (CID 86895470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).