N-[2-methyl-4-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]-3-thia-8,10-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide

C26H19F3N4O2S — CID 53348082

IUPACN-[2-methyl-4-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]-3-thia-8,10-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide
SMILESCc1cc(N(C)C(=O)c2cccc(C(F)(F)F)c2)ccc1NC(=O)c1cc2cnc3[nH]ccc3c2s1
InChIInChI=1S/C26H19F3N4O2S/c1-14-10-18(33(2)25(35)15-4-3-5-17(11-15)26(27,28)29)6-7-20(14)32-24(34)21-12-16-13-31-23-19(8-9-30-23)22(16)36-21/h3-13H,1-2H3,(H,30,31)(H,32,34)
InChIKeyJCCCWWPUJQITMY-UHFFFAOYSA-N
MW508.53 g/mol
LogP6.63
Rot. Bonds4

About N-[2-methyl-4-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]-3-thia-8,10-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide

N-[2-methyl-4-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]-3-thia-8,10-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide (PubChem CID 53348082) has the molecular formula C26H19F3N4O2S and a molecular weight of 508.53 g/mol. Its IUPAC name is N-[2-methyl-4-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]-3-thia-8,10-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-4-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]-3-thia-8,10-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide
PubChem CID53348082
Molecular FormulaC26H19F3N4O2S
Molecular Weight508.53 g/mol
Exact Mass508.12
IUPAC NameN-[2-methyl-4-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]-3-thia-8,10-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide
SMILESCc1cc(N(C)C(=O)c2cccc(C(F)(F)F)c2)ccc1NC(=O)c1cc2cnc3[nH]ccc3c2s1
InChIInChI=1S/C26H19F3N4O2S/c1-14-10-18(33(2)25(35)15-4-3-5-17(11-15)26(27,28)29)6-7-20(14)32-24(34)21-12-16-13-31-23-19(8-9-30-23)22(16)36-21/h3-13H,1-2H3,(H,30,31)(H,32,34)
InChIKeyJCCCWWPUJQITMY-UHFFFAOYSA-N
XLogP6.63
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.53
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-methyl-4-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]-3-thia-8,10-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]-3-thia-8,10-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide?
The IUPAC name of N-[2-methyl-4-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]-3-thia-8,10-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide (CID 53348082) is N-[2-methyl-4-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]-3-thia-8,10-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide.
What is the SMILES notation for N-[2-methyl-4-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]-3-thia-8,10-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide?
The canonical SMILES for N-[2-methyl-4-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]-3-thia-8,10-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide is Cc1cc(N(C)C(=O)c2cccc(C(F)(F)F)c2)ccc1NC(=O)c1cc2cnc3[nH]ccc3c2s1.
What is the InChIKey of N-[2-methyl-4-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]-3-thia-8,10-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide?
The InChIKey is JCCCWWPUJQITMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O2S/c1-14-10-18(33(2)25(35)15-4-3-5-17(11-15)26(27,28)29)6-7-20(14)32-24(34)21-12-16-13-31-23-19(8-9-30-23)22(16)36-21/h3-13H,1-2H3,(H,30,31)(H,32,34).
What are the key properties of N-[2-methyl-4-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]-3-thia-8,10-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide?
N-[2-methyl-4-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]-3-thia-8,10-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide has a molecular weight of 508.53 g/mol, XLogP of 6.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]-3-thia-8,10-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide is sourced from PubChem (CID 53348082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).