3-fluoro-4-methyl-N-[2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide

C21H23FN6O2 — CID 55793823

IUPAC3-fluoro-4-methyl-N-[2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide
SMILESCc1ccc(C(=O)NCCNC(=O)NCc2cccc(Cn3cncn3)c2)cc1F
InChIInChI=1S/C21H23FN6O2/c1-15-5-6-18(10-19(15)22)20(29)24-7-8-25-21(30)26-11-16-3-2-4-17(9-16)12-28-14-23-13-27-28/h2-6,9-10,13-14H,7-8,11-12H2,1H3,(H,24,29)(H2,25,26,30)
InChIKeyJABWMOSNCWCEOK-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.00
Rot. Bonds8

About 3-fluoro-4-methyl-N-[2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide

3-fluoro-4-methyl-N-[2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide (PubChem CID 55793823) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is 3-fluoro-4-methyl-N-[2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-methyl-N-[2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide
PubChem CID55793823
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name3-fluoro-4-methyl-N-[2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide
SMILESCc1ccc(C(=O)NCCNC(=O)NCc2cccc(Cn3cncn3)c2)cc1F
InChIInChI=1S/C21H23FN6O2/c1-15-5-6-18(10-19(15)22)20(29)24-7-8-25-21(30)26-11-16-3-2-4-17(9-16)12-28-14-23-13-27-28/h2-6,9-10,13-14H,7-8,11-12H2,1H3,(H,24,29)(H2,25,26,30)
InChIKeyJABWMOSNCWCEOK-UHFFFAOYSA-N
XLogP2.00
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-N-[2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide?
The IUPAC name of 3-fluoro-4-methyl-N-[2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide (CID 55793823) is 3-fluoro-4-methyl-N-[2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide.
What is the SMILES notation for 3-fluoro-4-methyl-N-[2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide?
The canonical SMILES for 3-fluoro-4-methyl-N-[2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide is Cc1ccc(C(=O)NCCNC(=O)NCc2cccc(Cn3cncn3)c2)cc1F.
What is the InChIKey of 3-fluoro-4-methyl-N-[2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide?
The InChIKey is JABWMOSNCWCEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-15-5-6-18(10-19(15)22)20(29)24-7-8-25-21(30)26-11-16-3-2-4-17(9-16)12-28-14-23-13-27-28/h2-6,9-10,13-14H,7-8,11-12H2,1H3,(H,24,29)(H2,25,26,30).
What are the key properties of 3-fluoro-4-methyl-N-[2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide?
3-fluoro-4-methyl-N-[2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide has a molecular weight of 410.45 g/mol, XLogP of 2.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-N-[2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide is sourced from PubChem (CID 55793823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).