N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide

C20H16ClF3N4OS — CID 5299986

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide
SMILESN#Cc1cc2c(nc1SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCN2CC1
InChIInChI=1S/C20H16ClF3N4OS/c21-15-2-1-13(8-14(15)20(22,23)24)26-17(29)10-30-19-12(9-25)7-16-18(27-19)11-3-5-28(16)6-4-11/h1-2,7-8,11H,3-6,10H2,(H,26,29)
InChIKeyUFIWHHIYQMCRRV-UHFFFAOYSA-N
MW452.89 g/mol
LogP5.05
Rot. Bonds4

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide (PubChem CID 5299986) has the molecular formula C20H16ClF3N4OS and a molecular weight of 452.89 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide
PubChem CID5299986
Molecular FormulaC20H16ClF3N4OS
Molecular Weight452.89 g/mol
Exact Mass452.07
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide
SMILESN#Cc1cc2c(nc1SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCN2CC1
InChIInChI=1S/C20H16ClF3N4OS/c21-15-2-1-13(8-14(15)20(22,23)24)26-17(29)10-30-19-12(9-25)7-16-18(27-19)11-3-5-28(16)6-4-11/h1-2,7-8,11H,3-6,10H2,(H,26,29)
InChIKeyUFIWHHIYQMCRRV-UHFFFAOYSA-N
XLogP5.05
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.89
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide with MolForge

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Related Compounds

2-((7-Cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)thio)-N-(4-(trifluoromethyl)phenyl)acetamide
CID 5297519
N-(4-chlorophenyl)-2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]acetamide
CID 666682
2-({4-cyano-1,6-diazatricyclo[6.2.2.0^{2,7}]dodeca-2(7),3,5-trien-5-yl}sulfanyl)-N-(3,5-dichlorophenyl)acetamide
CID 1006302
2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 1006305
2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]-N-(3-cyanophenyl)acetamide
CID 5299230
2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 5299540
2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 5297365
N-(4-chlorophenyl)-2-[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetamide
CID 660941
N-(3-chloro-4-fluorophenyl)-2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]acetamide
CID 5299545
2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]-N-(4-fluorobenzyl)acetamide
CID 5299997
2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1511521
2-[[4-(4-chlorophenyl)-3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 23476098

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide (CID 5299986) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide is N#Cc1cc2c(nc1SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCN2CC1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide?
The InChIKey is UFIWHHIYQMCRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4OS/c21-15-2-1-13(8-14(15)20(22,23)24)26-17(29)10-30-19-12(9-25)7-16-18(27-19)11-3-5-28(16)6-4-11/h1-2,7-8,11H,3-6,10H2,(H,26,29).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide has a molecular weight of 452.89 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 5299986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).