3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

C24H24FN5O2 — CID 42632743

IUPAC3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)c3ncn[nH]3)cc(C3=NOC4(CCC4)C3)c2)c(F)c1
InChIInChI=1S/C24H24FN5O2/c1-14-4-5-19(20(25)8-14)16-9-17(21-12-24(32-30-21)6-3-7-24)11-18(10-16)23(31)28-15(2)22-26-13-27-29-22/h4-5,8-11,13,15H,3,6-7,12H2,1-2H3,(H,28,31)(H,26,27,29)/t15-/m1/s1
InChIKeyYRKVSPYNCKINDB-OAHLLOKOSA-N
MW433.49 g/mol
LogP4.46
Rot. Bonds5

About 3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (PubChem CID 42632743) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is 3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
PubChem CID42632743
Molecular FormulaC24H24FN5O2
Molecular Weight433.49 g/mol
Exact Mass433.19
IUPAC Name3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)c3ncn[nH]3)cc(C3=NOC4(CCC4)C3)c2)c(F)c1
InChIInChI=1S/C24H24FN5O2/c1-14-4-5-19(20(25)8-14)16-9-17(21-12-24(32-30-21)6-3-7-24)11-18(10-16)23(31)28-15(2)22-26-13-27-29-22/h4-5,8-11,13,15H,3,6-7,12H2,1-2H3,(H,28,31)(H,26,27,29)/t15-/m1/s1
InChIKeyYRKVSPYNCKINDB-OAHLLOKOSA-N
XLogP4.46
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide with MolForge

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Related Compounds

3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 42632764
N-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]-3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)benzamide
CID 42632720
2-fluoro-5-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 113246898
(3R)-1-[3-(2-fluoro-4-methylphenyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one
CID 58096105
3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide
CID 42632886
5-methyl-2-(methylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 106283670
1-[3-(5-methyl-2-pyridinyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]prop-2-en-1-one
CID 118476289
3-(2-fluoro-4-methylphenyl)-5-[5-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-propan-2-ylbenzamide
CID 42632718
6-(2-fluoro-4-methylphenyl)-1,1-dimethyl-2-morpholin-4-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2H-pyridin-1-ium-4-carboxamide
CID 91802728
3-(3,4-difluorophenyl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
CID 59539759
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 103726002
3-(2-cyanophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)benzamide
CID 42632721

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The IUPAC name of 3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (CID 42632743) is 3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.
What is the SMILES notation for 3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The canonical SMILES for 3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ncn[nH]3)cc(C3=NOC4(CCC4)C3)c2)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The InChIKey is YRKVSPYNCKINDB-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H24FN5O2/c1-14-4-5-19(20(25)8-14)16-9-17(21-12-24(32-30-21)6-3-7-24)11-18(10-16)23(31)28-15(2)22-26-13-27-29-22/h4-5,8-11,13,15H,3,6-7,12H2,1-2H3,(H,28,31)(H,26,27,29)/t15-/m1/s1.
What are the key properties of 3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide has a molecular weight of 433.49 g/mol, XLogP of 4.46, 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-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is sourced from PubChem (CID 42632743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).