2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

C22H20F4N6OS — CID 51894022

IUPAC2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSC1=NNC2C3CC(c4ccc(F)cc4)NN3C=CN12)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C22H20F4N6OS/c23-14-7-5-13(6-8-14)17-11-18-20-28-29-21(31(20)9-10-32(18)30-17)34-12-19(33)27-16-4-2-1-3-15(16)22(24,25)26/h1-10,17-18,20,28,30H,11-12H2,(H,27,33)
InChIKeyKRVJQFFKECXLIY-UHFFFAOYSA-N
MW492.50 g/mol
LogP3.82
Rot. Bonds4

About 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 51894022) has the molecular formula C22H20F4N6OS and a molecular weight of 492.50 g/mol. Its IUPAC name is 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID51894022
Molecular FormulaC22H20F4N6OS
Molecular Weight492.50 g/mol
Exact Mass492.14
IUPAC Name2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSC1=NNC2C3CC(c4ccc(F)cc4)NN3C=CN12)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C22H20F4N6OS/c23-14-7-5-13(6-8-14)17-11-18-20-28-29-21(31(20)9-10-32(18)30-17)34-12-19(33)27-16-4-2-1-3-15(16)22(24,25)26/h1-10,17-18,20,28,30H,11-12H2,(H,27,33)
InChIKeyKRVJQFFKECXLIY-UHFFFAOYSA-N
XLogP3.82
TPSA72.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 51894022) is 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(CSC1=NNC2C3CC(c4ccc(F)cc4)NN3C=CN12)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is KRVJQFFKECXLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N6OS/c23-14-7-5-13(6-8-14)17-11-18-20-28-29-21(31(20)9-10-32(18)30-17)34-12-19(33)27-16-4-2-1-3-15(16)22(24,25)26/h1-10,17-18,20,28,30H,11-12H2,(H,27,33).
What are the key properties of 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 492.50 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 51894022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).