N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]acetamide

C20H20ClF2N5O3 — CID 46801652

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]acetamide
SMILESCOc1cc(CN(C)CC(=O)Nc2cc(Cl)ccc2-n2cncn2)ccc1OC(F)F
InChIInChI=1S/C20H20ClF2N5O3/c1-27(9-13-3-6-17(31-20(22)23)18(7-13)30-2)10-19(29)26-15-8-14(21)4-5-16(15)28-12-24-11-25-28/h3-8,11-12,20H,9-10H2,1-2H3,(H,26,29)
InChIKeyKLLOQANVYBRLMW-UHFFFAOYSA-N
MW451.86 g/mol
LogP3.60
Rot. Bonds9

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]acetamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]acetamide (PubChem CID 46801652) has the molecular formula C20H20ClF2N5O3 and a molecular weight of 451.86 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]acetamide
PubChem CID46801652
Molecular FormulaC20H20ClF2N5O3
Molecular Weight451.86 g/mol
Exact Mass451.12
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]acetamide
SMILESCOc1cc(CN(C)CC(=O)Nc2cc(Cl)ccc2-n2cncn2)ccc1OC(F)F
InChIInChI=1S/C20H20ClF2N5O3/c1-27(9-13-3-6-17(31-20(22)23)18(7-13)30-2)10-19(29)26-15-8-14(21)4-5-16(15)28-12-24-11-25-28/h3-8,11-12,20H,9-10H2,1-2H3,(H,26,29)
InChIKeyKLLOQANVYBRLMW-UHFFFAOYSA-N
XLogP3.60
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.86
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4-methoxyphenyl)methyl-methylamino]acetamide
CID 8761278
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(dimethylamino)phenyl]methyl-methylamino]acetamide
CID 40689971
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 18200362
N-(2-chloro-3-pyridinyl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]acetamide
CID 8558761
N-(2,3-dichlorophenyl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]acetamide
CID 16555115
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-(2-methylphenyl)acetamide
CID 40712202
2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 27250200
N-(5-chloro-2-fluorophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
CID 9432683
N-(5-chloro-2-methoxyphenyl)-2-[[2-(difluoromethoxy)phenyl]methyl-methylamino]acetamide
CID 33184219
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(difluoromethoxy)benzamide
CID 18084497
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide
CID 46556044
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[methyl(1-thiophen-2-ylethyl)amino]acetamide
CID 51281899

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]acetamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]acetamide (CID 46801652) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]acetamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]acetamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]acetamide is COc1cc(CN(C)CC(=O)Nc2cc(Cl)ccc2-n2cncn2)ccc1OC(F)F.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]acetamide?
The InChIKey is KLLOQANVYBRLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2N5O3/c1-27(9-13-3-6-17(31-20(22)23)18(7-13)30-2)10-19(29)26-15-8-14(21)4-5-16(15)28-12-24-11-25-28/h3-8,11-12,20H,9-10H2,1-2H3,(H,26,29).
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]acetamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]acetamide has a molecular weight of 451.86 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]acetamide is sourced from PubChem (CID 46801652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).