4-[(2-fluorophenyl)methyl]-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide

C17H23FN6O — CID 94120086

IUPAC4-[(2-fluorophenyl)methyl]-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCN(Cc2ccccc2F)CC1)c1nncn1C
InChIInChI=1S/C17H23FN6O/c1-13(16-21-19-12-22(16)2)20-17(25)24-9-7-23(8-10-24)11-14-5-3-4-6-15(14)18/h3-6,12-13H,7-11H2,1-2H3,(H,20,25)/t13-/m0/s1
InChIKeyBGXYDIBCBNMXAT-ZDUSSCGKSA-N
MW346.41 g/mol
LogP1.54
Rot. Bonds4

About 4-[(2-fluorophenyl)methyl]-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide

4-[(2-fluorophenyl)methyl]-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide (PubChem CID 94120086) has the molecular formula C17H23FN6O and a molecular weight of 346.41 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl]-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl]-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide
PubChem CID94120086
Molecular FormulaC17H23FN6O
Molecular Weight346.41 g/mol
Exact Mass346.19
IUPAC Name4-[(2-fluorophenyl)methyl]-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCN(Cc2ccccc2F)CC1)c1nncn1C
InChIInChI=1S/C17H23FN6O/c1-13(16-21-19-12-22(16)2)20-17(25)24-9-7-23(8-10-24)11-14-5-3-4-6-15(14)18/h3-6,12-13H,7-11H2,1-2H3,(H,20,25)/t13-/m0/s1
InChIKeyBGXYDIBCBNMXAT-ZDUSSCGKSA-N
XLogP1.54
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(2-fluorophenyl)methyl]-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 94120064
4-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-diazepane-1-carboxamide
CID 97089842
N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiomorpholine-4-carboxamide
CID 94119922
N,4-bis[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 27534923
4-(2-adamantyl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide
CID 126430293
4-[(2-fluorophenyl)methyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 35766423
4-(4-methoxyphenyl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide
CID 95126890
4-(4-methoxyphenyl)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide
CID 95126891
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(2-propan-2-ylphenyl)acetamide
CID 155960696
2,3-difluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 62659999
(2R)-2-(4-fluorophenyl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]morpholine-4-carboxamide
CID 94119926
N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-pyrazin-2-ylpiperazine-1-carboxamide
CID 94119889

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl]-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-[(2-fluorophenyl)methyl]-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide (CID 94120086) is 4-[(2-fluorophenyl)methyl]-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl]-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[(2-fluorophenyl)methyl]-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide is C[C@H](NC(=O)N1CCN(Cc2ccccc2F)CC1)c1nncn1C.
What is the InChIKey of 4-[(2-fluorophenyl)methyl]-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide?
The InChIKey is BGXYDIBCBNMXAT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23FN6O/c1-13(16-21-19-12-22(16)2)20-17(25)24-9-7-23(8-10-24)11-14-5-3-4-6-15(14)18/h3-6,12-13H,7-11H2,1-2H3,(H,20,25)/t13-/m0/s1.
What are the key properties of 4-[(2-fluorophenyl)methyl]-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide?
4-[(2-fluorophenyl)methyl]-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl]-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 94120086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).