3,5-difluoro-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide

C19H17F2N5O3 — CID 56527800

IUPAC3,5-difluoro-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)CNC(=O)c3cc(F)cc(F)c3)n2)cc1
InChIInChI=1S/C19H17F2N5O3/c1-29-15-4-2-11(3-5-15)18-24-16(25-26-18)9-22-17(27)10-23-19(28)12-6-13(20)8-14(21)7-12/h2-8H,9-10H2,1H3,(H,22,27)(H,23,28)(H,24,25,26)
InChIKeyDUSDFYVJSBXVBJ-UHFFFAOYSA-N
MW401.37 g/mol
LogP1.80
Rot. Bonds7

About 3,5-difluoro-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide

3,5-difluoro-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide (PubChem CID 56527800) has the molecular formula C19H17F2N5O3 and a molecular weight of 401.37 g/mol. Its IUPAC name is 3,5-difluoro-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3,5-difluoro-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide
PubChem CID56527800
Molecular FormulaC19H17F2N5O3
Molecular Weight401.37 g/mol
Exact Mass401.13
IUPAC Name3,5-difluoro-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)CNC(=O)c3cc(F)cc(F)c3)n2)cc1
InChIInChI=1S/C19H17F2N5O3/c1-29-15-4-2-11(3-5-15)18-24-16(25-26-18)9-22-17(27)10-23-19(28)12-6-13(20)8-14(21)7-12/h2-8H,9-10H2,1H3,(H,22,27)(H,23,28)(H,24,25,26)
InChIKeyDUSDFYVJSBXVBJ-UHFFFAOYSA-N
XLogP1.80
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide
CID 56527762
3,5-difluoro-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 126468209
4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524317
2-(2,5-dimethoxyphenyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide
CID 16672587
2-(4-bromo-2-fluorophenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide
CID 56524740
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 56524427
3,5-dimethoxy-N-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]benzamide
CID 53090148
4-chloro-N-[4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-4-oxobutyl]benzamide
CID 56524620
3-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[2-(methylamino)-2-oxoethoxy]benzamide
CID 56523615
7-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]heptanamide;hydrochloride
CID 119776049
3-bromo-2-hydroxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5-methylbenzamide
CID 56527807
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4-dipropoxybenzamide
CID 56524628

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide?
The IUPAC name of 3,5-difluoro-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide (CID 56527800) is 3,5-difluoro-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide.
What is the SMILES notation for 3,5-difluoro-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide?
The canonical SMILES for 3,5-difluoro-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide is COc1ccc(-c2n[nH]c(CNC(=O)CNC(=O)c3cc(F)cc(F)c3)n2)cc1.
What is the InChIKey of 3,5-difluoro-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide?
The InChIKey is DUSDFYVJSBXVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5O3/c1-29-15-4-2-11(3-5-15)18-24-16(25-26-18)9-22-17(27)10-23-19(28)12-6-13(20)8-14(21)7-12/h2-8H,9-10H2,1H3,(H,22,27)(H,23,28)(H,24,25,26).
What are the key properties of 3,5-difluoro-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide?
3,5-difluoro-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide has a molecular weight of 401.37 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide is sourced from PubChem (CID 56527800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).