1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one

C17H23F3N6O — CID 72851930

IUPAC1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCCn1c(Cn2ccnc2)nnc1C1CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C17H23F3N6O/c1-2-26-14(11-24-10-7-21-12-24)22-23-16(26)13-4-8-25(9-5-13)15(27)3-6-17(18,19)20/h7,10,12-13H,2-6,8-9,11H2,1H3
InChIKeyYIPIPKAJDBIFCG-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.59
Rot. Bonds6

About 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one

1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 72851930) has the molecular formula C17H23F3N6O and a molecular weight of 384.41 g/mol. Its IUPAC name is 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
PubChem CID72851930
Molecular FormulaC17H23F3N6O
Molecular Weight384.41 g/mol
Exact Mass384.19
IUPAC Name1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCCn1c(Cn2ccnc2)nnc1C1CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C17H23F3N6O/c1-2-26-14(11-24-10-7-21-12-24)22-23-16(26)13-4-8-25(9-5-13)15(27)3-6-17(18,19)20/h7,10,12-13H,2-6,8-9,11H2,1H3
InChIKeyYIPIPKAJDBIFCG-UHFFFAOYSA-N
XLogP2.59
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-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 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one (CID 72851930) is 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one is CCn1c(Cn2ccnc2)nnc1C1CCN(C(=O)CCC(F)(F)F)CC1.
What is the InChIKey of 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is YIPIPKAJDBIFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N6O/c1-2-26-14(11-24-10-7-21-12-24)22-23-16(26)13-4-8-25(9-5-13)15(27)3-6-17(18,19)20/h7,10,12-13H,2-6,8-9,11H2,1H3.
What are the key properties of 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 384.41 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 72851930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).