4,4,4-trifluoro-1-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one

C17H23F3N6O — CID 72885305

IUPAC4,4,4-trifluoro-1-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one
SMILESCc1nccn1Cc1nnc(C2CCN(C(=O)CCC(F)(F)F)CC2)n1C
InChIInChI=1S/C17H23F3N6O/c1-12-21-7-10-26(12)11-14-22-23-16(24(14)2)13-4-8-25(9-5-13)15(27)3-6-17(18,19)20/h7,10,13H,3-6,8-9,11H2,1-2H3
InChIKeyYDSLETMHUJBMPE-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.42
Rot. Bonds5

About 4,4,4-trifluoro-1-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one (PubChem CID 72885305) has the molecular formula C17H23F3N6O and a molecular weight of 384.41 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one
PubChem CID72885305
Molecular FormulaC17H23F3N6O
Molecular Weight384.41 g/mol
Exact Mass384.19
IUPAC Name4,4,4-trifluoro-1-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one
SMILESCc1nccn1Cc1nnc(C2CCN(C(=O)CCC(F)(F)F)CC2)n1C
InChIInChI=1S/C17H23F3N6O/c1-12-21-7-10-26(12)11-14-22-23-16(24(14)2)13-4-8-25(9-5-13)15(27)3-6-17(18,19)20/h7,10,13H,3-6,8-9,11H2,1-2H3
InChIKeyYDSLETMHUJBMPE-UHFFFAOYSA-N
XLogP2.42
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,4,4-trifluoro-1-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70738536
isopropyl 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70757583
1-[2-(dimethylamino)ethyl]-4-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-pyrrolidinone
CID 70777043
1-[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4-imidazol-1-ylbutan-1-one
CID 72142705
N,N-dimethyl-2-{2-[1-(4,4,4-trifluorobutanoyl)-4-piperidinyl]-1H-imidazol-1-yl}ethanamine
CID 72853722
4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine
CID 72871457
4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(1-methylcyclopropyl)carbonyl]piperidine
CID 72899496
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(1-methylimidazol-2-yl)methyl]piperidine-1-carboxamide
CID 86769639
4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-methoxy-2-methylpropanoyl)piperidine
CID 72837672
1-[(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]cyclopropanamine
CID 72851669
N,N-dimethyl-3-(2-{1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-piperidinyl}-1H-imidazol-1-yl)-1-propanamine
CID 72888327
[3-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-piperidinyl)-3-oxopropyl]amine dihydrochloride
CID 72893405

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one (CID 72885305) is 4,4,4-trifluoro-1-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one is Cc1nccn1Cc1nnc(C2CCN(C(=O)CCC(F)(F)F)CC2)n1C.
What is the InChIKey of 4,4,4-trifluoro-1-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one?
The InChIKey is YDSLETMHUJBMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N6O/c1-12-21-7-10-26(12)11-14-22-23-16(24(14)2)13-4-8-25(9-5-13)15(27)3-6-17(18,19)20/h7,10,13H,3-6,8-9,11H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-1-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one has a molecular weight of 384.41 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 72885305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).