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

C25H17F3N4O2S — CID 53348080

IUPACN-[2-methyl-4-[[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(NC(=O)c2cccc(C(F)(F)F)c2)ccc1NC(=O)c1cc2cnc3[nH]ccc3c2s1
InChIInChI=1S/C25H17F3N4O2S/c1-13-9-17(31-23(33)14-3-2-4-16(10-14)25(26,27)28)5-6-19(13)32-24(34)20-11-15-12-30-22-18(7-8-29-22)21(15)35-20/h2-12H,1H3,(H,29,30)(H,31,33)(H,32,34)
InChIKeySCKQRMLJVAOJJT-UHFFFAOYSA-N
MW494.50 g/mol
LogP6.61
Rot. Bonds4

About N-[2-methyl-4-[[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-[[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 53348080) has the molecular formula C25H17F3N4O2S and a molecular weight of 494.50 g/mol. Its IUPAC name is N-[2-methyl-4-[[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-[[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 CID53348080
Molecular FormulaC25H17F3N4O2S
Molecular Weight494.50 g/mol
Exact Mass494.10
IUPAC NameN-[2-methyl-4-[[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(NC(=O)c2cccc(C(F)(F)F)c2)ccc1NC(=O)c1cc2cnc3[nH]ccc3c2s1
InChIInChI=1S/C25H17F3N4O2S/c1-13-9-17(31-23(33)14-3-2-4-16(10-14)25(26,27)28)5-6-19(13)32-24(34)20-11-15-12-30-22-18(7-8-29-22)21(15)35-20/h2-12H,1H3,(H,29,30)(H,31,33)(H,32,34)
InChIKeySCKQRMLJVAOJJT-UHFFFAOYSA-N
XLogP6.61
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.50
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[[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-[[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 53348080) is N-[2-methyl-4-[[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-[[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-[[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(NC(=O)c2cccc(C(F)(F)F)c2)ccc1NC(=O)c1cc2cnc3[nH]ccc3c2s1.
What is the InChIKey of N-[2-methyl-4-[[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 SCKQRMLJVAOJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4O2S/c1-13-9-17(31-23(33)14-3-2-4-16(10-14)25(26,27)28)5-6-19(13)32-24(34)20-11-15-12-30-22-18(7-8-29-22)21(15)35-20/h2-12H,1H3,(H,29,30)(H,31,33)(H,32,34).
What are the key properties of N-[2-methyl-4-[[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-[[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 494.50 g/mol, XLogP of 6.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-[[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 53348080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).