5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide

C22H23ClFN5O3 — CID 146308563

IUPAC5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide
SMILESCOc1cccc(CNC(=O)Cn2nc(-c3ccc(Cl)c(F)c3)nc2C(=O)NC(C)C)c1
InChIInChI=1S/C22H23ClFN5O3/c1-13(2)26-22(31)21-27-20(15-7-8-17(23)18(24)10-15)28-29(21)12-19(30)25-11-14-5-4-6-16(9-14)32-3/h4-10,13H,11-12H2,1-3H3,(H,25,30)(H,26,31)
InChIKeyXJHODZRDLGBLNZ-UHFFFAOYSA-N
MW459.91 g/mol
LogP3.20
Rot. Bonds8

About 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide

5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 146308563) has the molecular formula C22H23ClFN5O3 and a molecular weight of 459.91 g/mol. Its IUPAC name is 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID146308563
Molecular FormulaC22H23ClFN5O3
Molecular Weight459.91 g/mol
Exact Mass459.15
IUPAC Name5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide
SMILESCOc1cccc(CNC(=O)Cn2nc(-c3ccc(Cl)c(F)c3)nc2C(=O)NC(C)C)c1
InChIInChI=1S/C22H23ClFN5O3/c1-13(2)26-22(31)21-27-20(15-7-8-17(23)18(24)10-15)28-29(21)12-19(30)25-11-14-5-4-6-16(9-14)32-3/h4-10,13H,11-12H2,1-3H3,(H,25,30)(H,26,31)
InChIKeyXJHODZRDLGBLNZ-UHFFFAOYSA-N
XLogP3.20
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555508
2-[3-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555580
2-[3-[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 86581170
2-[3-[3-fluoro-4-(2-morpholin-4-ylethyl)phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 86581171
2-[5-(3-methoxyphenyl)-3-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 90370622
2-[5-(3-methoxyphenyl)-3-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555354
2-[3-[4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555355
2-[5-(3-methoxyphenyl)-3-[4-[2-(3-methoxypiperidin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555357
2-[5-(3-methoxyphenyl)-3-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555506
2-[3-[4-[2-(3,5-dimethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555507
2-[5-(3-methoxyphenyl)-3-[4-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555581
2-[3-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555582

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide (CID 146308563) is 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide is COc1cccc(CNC(=O)Cn2nc(-c3ccc(Cl)c(F)c3)nc2C(=O)NC(C)C)c1.
What is the InChIKey of 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is XJHODZRDLGBLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O3/c1-13(2)26-22(31)21-27-20(15-7-8-17(23)18(24)10-15)28-29(21)12-19(30)25-11-14-5-4-6-16(9-14)32-3/h4-10,13H,11-12H2,1-3H3,(H,25,30)(H,26,31).
What are the key properties of 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide?
5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 459.91 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 146308563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).