4,11-bis[4-amino-2-(trifluoromethyl)phenyl]-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione

C38H25F6N3O2 — CID 146369155

IUPAC4,11-bis[4-amino-2-(trifluoromethyl)phenyl]-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione
SMILESNc1ccc(-c2ccc3c(c2)C2c4ccc(-c5ccc(N)cc5C(F)(F)F)cc4C3C3C(=O)N(c4ccccc4)C(=O)C23)c(C(F)(F)F)c1
InChIInChI=1S/C38H25F6N3O2/c39-37(40,41)29-16-20(45)8-12-23(29)18-6-10-25-27(14-18)32-26-11-7-19(24-13-9-21(46)17-30(24)38(42,43)44)15-28(26)31(25)33-34(32)36(49)47(35(33)48)22-4-2-1-3-5-22/h1-17,31-34H,45-46H2
InChIKeyBRXZPBYJBQEPQK-UHFFFAOYSA-N
MW669.63 g/mol
LogP8.62
Rot. Bonds3

About 4,11-bis[4-amino-2-(trifluoromethyl)phenyl]-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione

4,11-bis[4-amino-2-(trifluoromethyl)phenyl]-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione (PubChem CID 146369155) has the molecular formula C38H25F6N3O2 and a molecular weight of 669.63 g/mol. Its IUPAC name is 4,11-bis[4-amino-2-(trifluoromethyl)phenyl]-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione.

Molecular Properties

Compound Name4,11-bis[4-amino-2-(trifluoromethyl)phenyl]-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione
PubChem CID146369155
Molecular FormulaC38H25F6N3O2
Molecular Weight669.63 g/mol
Exact Mass669.19
IUPAC Name4,11-bis[4-amino-2-(trifluoromethyl)phenyl]-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione
SMILESNc1ccc(-c2ccc3c(c2)C2c4ccc(-c5ccc(N)cc5C(F)(F)F)cc4C3C3C(=O)N(c4ccccc4)C(=O)C23)c(C(F)(F)F)c1
InChIInChI=1S/C38H25F6N3O2/c39-37(40,41)29-16-20(45)8-12-23(29)18-6-10-25-27(14-18)32-26-11-7-19(24-13-9-21(46)17-30(24)38(42,43)44)15-28(26)31(25)33-34(32)36(49)47(35(33)48)22-4-2-1-3-5-22/h1-17,31-34H,45-46H2
InChIKeyBRXZPBYJBQEPQK-UHFFFAOYSA-N
XLogP8.62
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.63
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4,11-bis[4-amino-2-(trifluoromethyl)phenyl]-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione with MolForge

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Related Compounds

(15R,19S)-17-(3-aminophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1102499
4-phenyl-3-(trifluoromethyl)aniline
CID 16768764
(15S,19S)-17-(4-aminophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 6989826
23-phenyl-6,16-dioxa-23-azaheptacyclo[9.9.5.02,10.04,8.012,20.014,18.021,25]pentacosa-2,4(8),9,12,14(18),19-hexaene-5,7,15,17,22,24-hexone
CID 146369901
(15R,19S)-17-[4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 9499743
4-[8-[4-amino-2-(trifluoromethyl)phenyl]naphthalen-2-yl]-3-(trifluoromethyl)aniline
CID 146374122
17-[2-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 4158959
(15S,19R)-17-[2-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1047514
(15R,19S)-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1375546
(15S,19S)-17-(3,5-dimethylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1329558
4-[4-[4-[4-amino-2-(trifluoromethyl)phenyl]phenyl]phenyl]-3-methylaniline
CID 170266599
17-(4-methylphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 71675618

Frequently Asked Questions

What is the IUPAC name of 4,11-bis[4-amino-2-(trifluoromethyl)phenyl]-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione?
The IUPAC name of 4,11-bis[4-amino-2-(trifluoromethyl)phenyl]-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione (CID 146369155) is 4,11-bis[4-amino-2-(trifluoromethyl)phenyl]-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione.
What is the SMILES notation for 4,11-bis[4-amino-2-(trifluoromethyl)phenyl]-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione?
The canonical SMILES for 4,11-bis[4-amino-2-(trifluoromethyl)phenyl]-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione is Nc1ccc(-c2ccc3c(c2)C2c4ccc(-c5ccc(N)cc5C(F)(F)F)cc4C3C3C(=O)N(c4ccccc4)C(=O)C23)c(C(F)(F)F)c1.
What is the InChIKey of 4,11-bis[4-amino-2-(trifluoromethyl)phenyl]-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione?
The InChIKey is BRXZPBYJBQEPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25F6N3O2/c39-37(40,41)29-16-20(45)8-12-23(29)18-6-10-25-27(14-18)32-26-11-7-19(24-13-9-21(46)17-30(24)38(42,43)44)15-28(26)31(25)33-34(32)36(49)47(35(33)48)22-4-2-1-3-5-22/h1-17,31-34H,45-46H2.
What are the key properties of 4,11-bis[4-amino-2-(trifluoromethyl)phenyl]-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione?
4,11-bis[4-amino-2-(trifluoromethyl)phenyl]-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione has a molecular weight of 669.63 g/mol, XLogP of 8.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-bis[4-amino-2-(trifluoromethyl)phenyl]-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione is sourced from PubChem (CID 146369155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).