N-(2-cyclopropylethyl)-12-[5-fluoro-2-(trifluoromethyl)benzoyl]-9-oxo-1,3,4,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-5-carboxamide

C23H22F4N6O3 — CID 91164197

IUPACN-(2-cyclopropylethyl)-12-[5-fluoro-2-(trifluoromethyl)benzoyl]-9-oxo-1,3,4,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-5-carboxamide
SMILESO=C(NCCC1CC1)c1cc2c(nn1)N1CCN(C(=O)c3cc(F)ccc3C(F)(F)F)CC1C(=O)N2
InChIInChI=1S/C23H22F4N6O3/c24-13-3-4-15(23(25,26)27)14(9-13)22(36)32-7-8-33-18(11-32)21(35)29-16-10-17(30-31-19(16)33)20(34)28-6-5-12-1-2-12/h3-4,9-10,12,18H,1-2,5-8,11H2,(H,28,34)(H,29,35)
InChIKeyFKEFZYNTARNELX-UHFFFAOYSA-N
MW506.46 g/mol
LogP2.45
Rot. Bonds5

About N-(2-cyclopropylethyl)-12-[5-fluoro-2-(trifluoromethyl)benzoyl]-9-oxo-1,3,4,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-5-carboxamide

N-(2-cyclopropylethyl)-12-[5-fluoro-2-(trifluoromethyl)benzoyl]-9-oxo-1,3,4,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-5-carboxamide (PubChem CID 91164197) has the molecular formula C23H22F4N6O3 and a molecular weight of 506.46 g/mol. Its IUPAC name is N-(2-cyclopropylethyl)-12-[5-fluoro-2-(trifluoromethyl)benzoyl]-9-oxo-1,3,4,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-5-carboxamide.

Molecular Properties

Compound NameN-(2-cyclopropylethyl)-12-[5-fluoro-2-(trifluoromethyl)benzoyl]-9-oxo-1,3,4,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-5-carboxamide
PubChem CID91164197
Molecular FormulaC23H22F4N6O3
Molecular Weight506.46 g/mol
Exact Mass506.17
IUPAC NameN-(2-cyclopropylethyl)-12-[5-fluoro-2-(trifluoromethyl)benzoyl]-9-oxo-1,3,4,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-5-carboxamide
SMILESO=C(NCCC1CC1)c1cc2c(nn1)N1CCN(C(=O)c3cc(F)ccc3C(F)(F)F)CC1C(=O)N2
InChIInChI=1S/C23H22F4N6O3/c24-13-3-4-15(23(25,26)27)14(9-13)22(36)32-7-8-33-18(11-32)21(35)29-16-10-17(30-31-19(16)33)20(34)28-6-5-12-1-2-12/h3-4,9-10,12,18H,1-2,5-8,11H2,(H,28,34)(H,29,35)
InChIKeyFKEFZYNTARNELX-UHFFFAOYSA-N
XLogP2.45
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.46
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropylethyl)-12-[5-fluoro-2-(trifluoromethyl)benzoyl]-9-oxo-1,3,4,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-5-carboxamide?
The IUPAC name of N-(2-cyclopropylethyl)-12-[5-fluoro-2-(trifluoromethyl)benzoyl]-9-oxo-1,3,4,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-5-carboxamide (CID 91164197) is N-(2-cyclopropylethyl)-12-[5-fluoro-2-(trifluoromethyl)benzoyl]-9-oxo-1,3,4,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-5-carboxamide.
What is the SMILES notation for N-(2-cyclopropylethyl)-12-[5-fluoro-2-(trifluoromethyl)benzoyl]-9-oxo-1,3,4,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-5-carboxamide?
The canonical SMILES for N-(2-cyclopropylethyl)-12-[5-fluoro-2-(trifluoromethyl)benzoyl]-9-oxo-1,3,4,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-5-carboxamide is O=C(NCCC1CC1)c1cc2c(nn1)N1CCN(C(=O)c3cc(F)ccc3C(F)(F)F)CC1C(=O)N2.
What is the InChIKey of N-(2-cyclopropylethyl)-12-[5-fluoro-2-(trifluoromethyl)benzoyl]-9-oxo-1,3,4,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-5-carboxamide?
The InChIKey is FKEFZYNTARNELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N6O3/c24-13-3-4-15(23(25,26)27)14(9-13)22(36)32-7-8-33-18(11-32)21(35)29-16-10-17(30-31-19(16)33)20(34)28-6-5-12-1-2-12/h3-4,9-10,12,18H,1-2,5-8,11H2,(H,28,34)(H,29,35).
What are the key properties of N-(2-cyclopropylethyl)-12-[5-fluoro-2-(trifluoromethyl)benzoyl]-9-oxo-1,3,4,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-5-carboxamide?
N-(2-cyclopropylethyl)-12-[5-fluoro-2-(trifluoromethyl)benzoyl]-9-oxo-1,3,4,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-5-carboxamide has a molecular weight of 506.46 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropylethyl)-12-[5-fluoro-2-(trifluoromethyl)benzoyl]-9-oxo-1,3,4,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-5-carboxamide is sourced from PubChem (CID 91164197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).