11-(4-methoxyanilino)-8-[3-[4-(trifluoromethyl)phenyl]phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

C28H19F3N6O2 — CID 90408460

IUPAC11-(4-methoxyanilino)-8-[3-[4-(trifluoromethyl)phenyl]phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCOc1ccc(Nc2ncc3c4[nH]ncc4c(=O)n(-c4cccc(-c5ccc(C(F)(F)F)cc5)c4)c3n2)cc1
InChIInChI=1S/C28H19F3N6O2/c1-39-21-11-9-19(10-12-21)34-27-32-14-22-24-23(15-33-36-24)26(38)37(25(22)35-27)20-4-2-3-17(13-20)16-5-7-18(8-6-16)28(29,30)31/h2-15H,1H3,(H,33,36)(H,32,34,35)
InChIKeyNJOPWNICUOLSAC-UHFFFAOYSA-N
MW528.49 g/mol
LogP6.09
Rot. Bonds5

About 11-(4-methoxyanilino)-8-[3-[4-(trifluoromethyl)phenyl]phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

11-(4-methoxyanilino)-8-[3-[4-(trifluoromethyl)phenyl]phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (PubChem CID 90408460) has the molecular formula C28H19F3N6O2 and a molecular weight of 528.49 g/mol. Its IUPAC name is 11-(4-methoxyanilino)-8-[3-[4-(trifluoromethyl)phenyl]phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.

Molecular Properties

Compound Name11-(4-methoxyanilino)-8-[3-[4-(trifluoromethyl)phenyl]phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
PubChem CID90408460
Molecular FormulaC28H19F3N6O2
Molecular Weight528.49 g/mol
Exact Mass528.15
IUPAC Name11-(4-methoxyanilino)-8-[3-[4-(trifluoromethyl)phenyl]phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCOc1ccc(Nc2ncc3c4[nH]ncc4c(=O)n(-c4cccc(-c5ccc(C(F)(F)F)cc5)c4)c3n2)cc1
InChIInChI=1S/C28H19F3N6O2/c1-39-21-11-9-19(10-12-21)34-27-32-14-22-24-23(15-33-36-24)26(38)37(25(22)35-27)20-4-2-3-17(13-20)16-5-7-18(8-6-16)28(29,30)31/h2-15H,1H3,(H,33,36)(H,32,34,35)
InChIKeyNJOPWNICUOLSAC-UHFFFAOYSA-N
XLogP6.09
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.49
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 11-(4-methoxyanilino)-8-[3-[4-(trifluoromethyl)phenyl]phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(4-methoxyanilino)-8-[3-[4-(trifluoromethyl)phenyl]phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The IUPAC name of 11-(4-methoxyanilino)-8-[3-[4-(trifluoromethyl)phenyl]phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 90408460) is 11-(4-methoxyanilino)-8-[3-[4-(trifluoromethyl)phenyl]phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.
What is the SMILES notation for 11-(4-methoxyanilino)-8-[3-[4-(trifluoromethyl)phenyl]phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The canonical SMILES for 11-(4-methoxyanilino)-8-[3-[4-(trifluoromethyl)phenyl]phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is COc1ccc(Nc2ncc3c4[nH]ncc4c(=O)n(-c4cccc(-c5ccc(C(F)(F)F)cc5)c4)c3n2)cc1.
What is the InChIKey of 11-(4-methoxyanilino)-8-[3-[4-(trifluoromethyl)phenyl]phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The InChIKey is NJOPWNICUOLSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N6O2/c1-39-21-11-9-19(10-12-21)34-27-32-14-22-24-23(15-33-36-24)26(38)37(25(22)35-27)20-4-2-3-17(13-20)16-5-7-18(8-6-16)28(29,30)31/h2-15H,1H3,(H,33,36)(H,32,34,35).
What are the key properties of 11-(4-methoxyanilino)-8-[3-[4-(trifluoromethyl)phenyl]phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
11-(4-methoxyanilino)-8-[3-[4-(trifluoromethyl)phenyl]phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one has a molecular weight of 528.49 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-methoxyanilino)-8-[3-[4-(trifluoromethyl)phenyl]phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is sourced from PubChem (CID 90408460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).