[3-(3-amino-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone

C14H21F3N6O — CID 167831454

IUPAC[3-(3-amino-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
SMILESNc1n[nH]c(C2CCN(C(=O)C3CCN(CC(F)(F)F)CC3)C2)n1
InChIInChI=1S/C14H21F3N6O/c15-14(16,17)8-22-4-1-9(2-5-22)12(24)23-6-3-10(7-23)11-19-13(18)21-20-11/h9-10H,1-8H2,(H3,18,19,20,21)
InChIKeyOVSSRBVCFPIGCT-UHFFFAOYSA-N
MW346.36 g/mol
LogP0.98
Rot. Bonds3

About [3-(3-amino-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone

[3-(3-amino-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone (PubChem CID 167831454) has the molecular formula C14H21F3N6O and a molecular weight of 346.36 g/mol. Its IUPAC name is [3-(3-amino-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[3-(3-amino-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
PubChem CID167831454
Molecular FormulaC14H21F3N6O
Molecular Weight346.36 g/mol
Exact Mass346.17
IUPAC Name[3-(3-amino-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
SMILESNc1n[nH]c(C2CCN(C(=O)C3CCN(CC(F)(F)F)CC3)C2)n1
InChIInChI=1S/C14H21F3N6O/c15-14(16,17)8-22-4-1-9(2-5-22)12(24)23-6-3-10(7-23)11-19-13(18)21-20-11/h9-10H,1-8H2,(H3,18,19,20,21)
InChIKeyOVSSRBVCFPIGCT-UHFFFAOYSA-N
XLogP0.98
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-acetyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
CID 43051664
1-isobutyl-4-(3-isobutyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
CID 50948113
4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-isobutylpyrrolidin-2-one
CID 50956691
cyclobutyl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone
CID 110196457
1-Cyclopropanecarbonyl-4-[(5-cyclopropyl-4H-1,2,4-triazol-3-YL)methyl]piperidine
CID 91909437
1-Cyclopentanecarbonyl-4-[(5-methyl-4H-1,2,4-triazol-3-YL)methyl]piperidine
CID 110196460
1-Cyclopropanecarbonyl-4-[(5-ethyl-4H-1,2,4-triazol-3-YL)methyl]piperidine
CID 124043116
cyclobutyl-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]methanone
CID 124043117
1-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 95207918
1-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]propan-1-one
CID 126831327
1-(2-methylpropanoyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
CID 33504436
1-(2-methylpropyl)-5-oxo-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide
CID 45811381

Frequently Asked Questions

What is the IUPAC name of [3-(3-amino-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
The IUPAC name of [3-(3-amino-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone (CID 167831454) is [3-(3-amino-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone.
What is the SMILES notation for [3-(3-amino-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
The canonical SMILES for [3-(3-amino-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone is Nc1n[nH]c(C2CCN(C(=O)C3CCN(CC(F)(F)F)CC3)C2)n1.
What is the InChIKey of [3-(3-amino-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
The InChIKey is OVSSRBVCFPIGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N6O/c15-14(16,17)8-22-4-1-9(2-5-22)12(24)23-6-3-10(7-23)11-19-13(18)21-20-11/h9-10H,1-8H2,(H3,18,19,20,21).
What are the key properties of [3-(3-amino-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
[3-(3-amino-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone has a molecular weight of 346.36 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-amino-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 167831454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).