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

C22H24FN5O2 — CID 59539657

IUPAC3-(2-fluoro-4-methylphenyl)-5-morpholin-4-yl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@@H](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)/t15-/m0/s1
InChIKeyIGWZYJNZBGOVGC-HNNXBMFYSA-N
MW409.47 g/mol
LogP3.25
Rot. Bonds5

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

3-(2-fluoro-4-methylphenyl)-5-morpholin-4-yl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (PubChem CID 59539657) 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-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-(2-fluoro-4-methylphenyl)-5-morpholin-4-yl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
PubChem CID59539657
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name3-(2-fluoro-4-methylphenyl)-5-morpholin-4-yl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@@H](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)/t15-/m0/s1
InChIKeyIGWZYJNZBGOVGC-HNNXBMFYSA-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

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

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Related Compounds

CP 346086 Dihydrate
CID 9826309
N-[3-(4-morpholinylcarbonyl)phenyl]-1H-1,2,4-triazole-3-carboxamide
CID 1517499
N-{4-[4-(2-fluorobenzoyl)-1-piperazinyl]phenyl}-1H-1,2,4-triazole-3-carboxamide
CID 2991105
2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-6-[(3S)-piperidin-3-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350329
2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-6-[(3R)-piperidin-3-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350549
CP-346086 dihydrate
CID 51371261
3-(5-Methyl-1H-[1,2,4]triazol-3-yl)-N-[3-(morpholine-4-carbonyl)-phenyl]-N-naphthalen-2-ylmethyl-3-oxo-propionamide
CID 505111
3-[(4-fluorobenzyl)amino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 50984794
N-(4-fluorophenyl)-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-3-piperidinamine
CID 56913066
2-fluoro-N-methyl-5-[({[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]amino}carbonyl)amino]benzamide
CID 118765620
N-[3-(3-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]acetamide
CID 136527698
4-(2,4-dimethylphenyl)-N-[[(5S)-3-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-oxobutanamide
CID 20842803

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methylphenyl)-5-morpholin-4-yl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The IUPAC name of 3-(2-fluoro-4-methylphenyl)-5-morpholin-4-yl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (CID 59539657) is 3-(2-fluoro-4-methylphenyl)-5-morpholin-4-yl-N-[(1S)-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-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The canonical SMILES for 3-(2-fluoro-4-methylphenyl)-5-morpholin-4-yl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is Cc1ccc(-c2cc(C(=O)N[C@@H](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-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The InChIKey is IGWZYJNZBGOVGC-HNNXBMFYSA-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)/t15-/m0/s1.
What are the key properties of 3-(2-fluoro-4-methylphenyl)-5-morpholin-4-yl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
3-(2-fluoro-4-methylphenyl)-5-morpholin-4-yl-N-[(1S)-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-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is sourced from PubChem (CID 59539657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).