3-(1-acetylpiperidin-4-yl)-N-[(2-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide

C20H24FN5O2 — CID 134797629

IUPAC3-(1-acetylpiperidin-4-yl)-N-[(2-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESCC(=O)N1CCC(c2nnc3n2C(C(=O)NCc2ccccc2F)CC3)CC1
InChIInChI=1S/C20H24FN5O2/c1-13(27)25-10-8-14(9-11-25)19-24-23-18-7-6-17(26(18)19)20(28)22-12-15-4-2-3-5-16(15)21/h2-5,14,17H,6-12H2,1H3,(H,22,28)
InChIKeyIBMZJVJIHLCZQM-UHFFFAOYSA-N
MW385.44 g/mol
LogP1.95
Rot. Bonds4

About 3-(1-acetylpiperidin-4-yl)-N-[(2-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide

3-(1-acetylpiperidin-4-yl)-N-[(2-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (PubChem CID 134797629) has the molecular formula C20H24FN5O2 and a molecular weight of 385.44 g/mol. Its IUPAC name is 3-(1-acetylpiperidin-4-yl)-N-[(2-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.

Molecular Properties

Compound Name3-(1-acetylpiperidin-4-yl)-N-[(2-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
PubChem CID134797629
Molecular FormulaC20H24FN5O2
Molecular Weight385.44 g/mol
Exact Mass385.19
IUPAC Name3-(1-acetylpiperidin-4-yl)-N-[(2-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESCC(=O)N1CCC(c2nnc3n2C(C(=O)NCc2ccccc2F)CC3)CC1
InChIInChI=1S/C20H24FN5O2/c1-13(27)25-10-8-14(9-11-25)19-24-23-18-7-6-17(26(18)19)20(28)22-12-15-4-2-3-5-16(15)21/h2-5,14,17H,6-12H2,1H3,(H,22,28)
InChIKeyIBMZJVJIHLCZQM-UHFFFAOYSA-N
XLogP1.95
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(acetamidomethyl)-N-[2-(2-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 134800644
methyl 2-[(2-fluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 110754462
ethyl 4-[(2-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 26241437
N-[(2-fluorophenyl)methyl]-1-(3-methylbutanoyl)piperidine-4-carboxamide
CID 113004169
1-acetyl-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 9268566
N-[(2-fluorophenyl)methyl]-2-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109131815
2-[(2-fluorophenyl)methylamino]-1-(4-methylpiperidin-1-yl)ethanone
CID 108993727
N-[(2-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 17406464
[(1R)-3,4-dimethylcyclohex-3-en-1-yl]-[4-[5-[(2-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone
CID 124968009
(2S)-1-acetyl-N-[[2-(2-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 42198821
3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-[(2-fluorophenyl)methyl]propanamide
CID 110385833
(2S,4S)-N-[(2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 120617128

Frequently Asked Questions

What is the IUPAC name of 3-(1-acetylpiperidin-4-yl)-N-[(2-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The IUPAC name of 3-(1-acetylpiperidin-4-yl)-N-[(2-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (CID 134797629) is 3-(1-acetylpiperidin-4-yl)-N-[(2-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.
What is the SMILES notation for 3-(1-acetylpiperidin-4-yl)-N-[(2-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The canonical SMILES for 3-(1-acetylpiperidin-4-yl)-N-[(2-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is CC(=O)N1CCC(c2nnc3n2C(C(=O)NCc2ccccc2F)CC3)CC1.
What is the InChIKey of 3-(1-acetylpiperidin-4-yl)-N-[(2-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The InChIKey is IBMZJVJIHLCZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O2/c1-13(27)25-10-8-14(9-11-25)19-24-23-18-7-6-17(26(18)19)20(28)22-12-15-4-2-3-5-16(15)21/h2-5,14,17H,6-12H2,1H3,(H,22,28).
What are the key properties of 3-(1-acetylpiperidin-4-yl)-N-[(2-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
3-(1-acetylpiperidin-4-yl)-N-[(2-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide has a molecular weight of 385.44 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-acetylpiperidin-4-yl)-N-[(2-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is sourced from PubChem (CID 134797629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).