6-amino-N-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide

C19H15ClF3N3OS — CID 1005651

IUPAC6-amino-N-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESNc1c(C(=O)NCc2ccc(Cl)cc2)sc2nc3c(c(C(F)(F)F)c12)CCC3
InChIInChI=1S/C19H15ClF3N3OS/c20-10-6-4-9(5-7-10)8-25-17(27)16-15(24)13-14(19(21,22)23)11-2-1-3-12(11)26-18(13)28-16/h4-7H,1-3,8,24H2,(H,25,27)
InChIKeyBMKAUMDPAJJEGO-UHFFFAOYSA-N
MW425.86 g/mol
LogP4.97
Rot. Bonds3

About 6-amino-N-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide

6-amino-N-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide (PubChem CID 1005651) has the molecular formula C19H15ClF3N3OS and a molecular weight of 425.86 g/mol. Its IUPAC name is 6-amino-N-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
PubChem CID1005651
Molecular FormulaC19H15ClF3N3OS
Molecular Weight425.86 g/mol
Exact Mass425.06
IUPAC Name6-amino-N-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESNc1c(C(=O)NCc2ccc(Cl)cc2)sc2nc3c(c(C(F)(F)F)c12)CCC3
InChIInChI=1S/C19H15ClF3N3OS/c20-10-6-4-9(5-7-10)8-25-17(27)16-15(24)13-14(19(21,22)23)11-2-1-3-12(11)26-18(13)28-16/h4-7H,1-3,8,24H2,(H,25,27)
InChIKeyBMKAUMDPAJJEGO-UHFFFAOYSA-N
XLogP4.97
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.86
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-amino-N-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The IUPAC name of 6-amino-N-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide (CID 1005651) is 6-amino-N-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide.
What is the SMILES notation for 6-amino-N-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The canonical SMILES for 6-amino-N-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide is Nc1c(C(=O)NCc2ccc(Cl)cc2)sc2nc3c(c(C(F)(F)F)c12)CCC3.
What is the InChIKey of 6-amino-N-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The InChIKey is BMKAUMDPAJJEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3OS/c20-10-6-4-9(5-7-10)8-25-17(27)16-15(24)13-14(19(21,22)23)11-2-1-3-12(11)26-18(13)28-16/h4-7H,1-3,8,24H2,(H,25,27).
What are the key properties of 6-amino-N-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
6-amino-N-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide has a molecular weight of 425.86 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide is sourced from PubChem (CID 1005651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).