3-(2-fluoro-4-methylphenyl)-5-morpholin-4-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

C22H24FN5O2 — CID 42602994

IUPAC3-(2-fluoro-4-methylphenyl)-5-morpholin-4-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)c3ncn[nH]3)cc(N3CCOCC3)c2)c(F)c1
InChIInChI=1S/C22H24FN5O2/c1-14-3-4-19(20(23)9-14)16-10-17(12-18(11-16)28-5-7-30-8-6-28)22(29)26-15(2)21-24-13-25-27-21/h3-4,9-13,15H,5-8H2,1-2H3,(H,26,29)(H,24,25,27)
InChIKeyIGWZYJNZBGOVGC-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.25
Rot. Bonds5

About 3-(2-fluoro-4-methylphenyl)-5-morpholin-4-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

3-(2-fluoro-4-methylphenyl)-5-morpholin-4-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (PubChem CID 42602994) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is 3-(2-fluoro-4-methylphenyl)-5-morpholin-4-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-(2-fluoro-4-methylphenyl)-5-morpholin-4-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
PubChem CID42602994
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name3-(2-fluoro-4-methylphenyl)-5-morpholin-4-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)c3ncn[nH]3)cc(N3CCOCC3)c2)c(F)c1
InChIInChI=1S/C22H24FN5O2/c1-14-3-4-19(20(23)9-14)16-10-17(12-18(11-16)28-5-7-30-8-6-28)22(29)26-15(2)21-24-13-25-27-21/h3-4,9-13,15H,5-8H2,1-2H3,(H,26,29)(H,24,25,27)
InChIKeyIGWZYJNZBGOVGC-UHFFFAOYSA-N
XLogP3.25
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methylphenyl)-5-morpholin-4-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The IUPAC name of 3-(2-fluoro-4-methylphenyl)-5-morpholin-4-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (CID 42602994) is 3-(2-fluoro-4-methylphenyl)-5-morpholin-4-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.
What is the SMILES notation for 3-(2-fluoro-4-methylphenyl)-5-morpholin-4-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The canonical SMILES for 3-(2-fluoro-4-methylphenyl)-5-morpholin-4-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is Cc1ccc(-c2cc(C(=O)NC(C)c3ncn[nH]3)cc(N3CCOCC3)c2)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methylphenyl)-5-morpholin-4-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The InChIKey is IGWZYJNZBGOVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-14-3-4-19(20(23)9-14)16-10-17(12-18(11-16)28-5-7-30-8-6-28)22(29)26-15(2)21-24-13-25-27-21/h3-4,9-13,15H,5-8H2,1-2H3,(H,26,29)(H,24,25,27).
What are the key properties of 3-(2-fluoro-4-methylphenyl)-5-morpholin-4-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
3-(2-fluoro-4-methylphenyl)-5-morpholin-4-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide has a molecular weight of 409.47 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methylphenyl)-5-morpholin-4-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is sourced from PubChem (CID 42602994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).