N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C16H17F5N4O3S — CID 17490972

IUPACN-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cc(CCNC(=O)CSc2nnc(C(F)(F)F)n2C)ccc1OC(F)F
InChIInChI=1S/C16H17F5N4O3S/c1-25-13(16(19,20)21)23-24-15(25)29-8-12(26)22-6-5-9-3-4-10(28-14(17)18)11(7-9)27-2/h3-4,7,14H,5-6,8H2,1-2H3,(H,22,26)
InChIKeyODZSBTWYGMJHNA-UHFFFAOYSA-N
MW440.39 g/mol
LogP2.89
Rot. Bonds9

About N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17490972) has the molecular formula C16H17F5N4O3S and a molecular weight of 440.39 g/mol. Its IUPAC name is N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID17490972
Molecular FormulaC16H17F5N4O3S
Molecular Weight440.39 g/mol
Exact Mass440.09
IUPAC NameN-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cc(CCNC(=O)CSc2nnc(C(F)(F)F)n2C)ccc1OC(F)F
InChIInChI=1S/C16H17F5N4O3S/c1-25-13(16(19,20)21)23-24-15(25)29-8-12(26)22-6-5-9-3-4-10(28-14(17)18)11(7-9)27-2/h3-4,7,14H,5-6,8H2,1-2H3,(H,22,26)
InChIKeyODZSBTWYGMJHNA-UHFFFAOYSA-N
XLogP2.89
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]acetamide
CID 41424799
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 51434857
N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3510028
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 7731000
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 9200898
4-(difluoromethoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methoxybenzamide
CID 9246064
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 31788051
2-(1-adamantylsulfanyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]acetamide
CID 8513878
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 38132443
2-(cyclopropylmethylamino)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]acetamide;hydrochloride
CID 119767848
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2528866
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17490972) is N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cc(CCNC(=O)CSc2nnc(C(F)(F)F)n2C)ccc1OC(F)F.
What is the InChIKey of N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ODZSBTWYGMJHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F5N4O3S/c1-25-13(16(19,20)21)23-24-15(25)29-8-12(26)22-6-5-9-3-4-10(28-14(17)18)11(7-9)27-2/h3-4,7,14H,5-6,8H2,1-2H3,(H,22,26).
What are the key properties of N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 440.39 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17490972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).