(12Z)-N-[4-(trifluoromethyl)phenyl]-3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2,8,10,12,17-hexaene-4-carboxamide

C25H22F3N3O — CID 67917764

IUPAC(12Z)-N-[4-(trifluoromethyl)phenyl]-3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2,8,10,12,17-hexaene-4-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CC2C(=N1)C1=C(CC=CC1)C/C=C1/C=CC=CC12
InChIInChI=1S/C25H22F3N3O/c26-25(27,28)18-11-13-19(14-12-18)29-24(32)31-15-22-20-7-3-1-5-16(20)9-10-17-6-2-4-8-21(17)23(22)30-31/h1-5,7,9,11-14,20,22H,6,8,10,15H2,(H,29,32)/b16-9-
InChIKeyKMBILHCZAIIDRP-SXGWCWSVSA-N
MW437.47 g/mol
LogP6.24
Rot. Bonds1

About (12Z)-N-[4-(trifluoromethyl)phenyl]-3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2,8,10,12,17-hexaene-4-carboxamide

(12Z)-N-[4-(trifluoromethyl)phenyl]-3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2,8,10,12,17-hexaene-4-carboxamide (PubChem CID 67917764) has the molecular formula C25H22F3N3O and a molecular weight of 437.47 g/mol. Its IUPAC name is (12Z)-N-[4-(trifluoromethyl)phenyl]-3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2,8,10,12,17-hexaene-4-carboxamide.

Molecular Properties

Compound Name(12Z)-N-[4-(trifluoromethyl)phenyl]-3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2,8,10,12,17-hexaene-4-carboxamide
PubChem CID67917764
Molecular FormulaC25H22F3N3O
Molecular Weight437.47 g/mol
Exact Mass437.17
IUPAC Name(12Z)-N-[4-(trifluoromethyl)phenyl]-3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2,8,10,12,17-hexaene-4-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CC2C(=N1)C1=C(CC=CC1)C/C=C1/C=CC=CC12
InChIInChI=1S/C25H22F3N3O/c26-25(27,28)18-11-13-19(14-12-18)29-24(32)31-15-22-20-7-3-1-5-16(20)9-10-17-6-2-4-8-21(17)23(22)30-31/h1-5,7,9,11-14,20,22H,6,8,10,15H2,(H,29,32)/b16-9-
InChIKeyKMBILHCZAIIDRP-SXGWCWSVSA-N
XLogP6.24
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.47
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (12Z)-N-[4-(trifluoromethyl)phenyl]-3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2,8,10,12,17-hexaene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12Z)-N-[4-(trifluoromethyl)phenyl]-3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2,8,10,12,17-hexaene-4-carboxamide?
The IUPAC name of (12Z)-N-[4-(trifluoromethyl)phenyl]-3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2,8,10,12,17-hexaene-4-carboxamide (CID 67917764) is (12Z)-N-[4-(trifluoromethyl)phenyl]-3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2,8,10,12,17-hexaene-4-carboxamide.
What is the SMILES notation for (12Z)-N-[4-(trifluoromethyl)phenyl]-3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2,8,10,12,17-hexaene-4-carboxamide?
The canonical SMILES for (12Z)-N-[4-(trifluoromethyl)phenyl]-3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2,8,10,12,17-hexaene-4-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)N1CC2C(=N1)C1=C(CC=CC1)C/C=C1/C=CC=CC12.
What is the InChIKey of (12Z)-N-[4-(trifluoromethyl)phenyl]-3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2,8,10,12,17-hexaene-4-carboxamide?
The InChIKey is KMBILHCZAIIDRP-SXGWCWSVSA-N. The full InChI is InChI=1S/C25H22F3N3O/c26-25(27,28)18-11-13-19(14-12-18)29-24(32)31-15-22-20-7-3-1-5-16(20)9-10-17-6-2-4-8-21(17)23(22)30-31/h1-5,7,9,11-14,20,22H,6,8,10,15H2,(H,29,32)/b16-9-.
What are the key properties of (12Z)-N-[4-(trifluoromethyl)phenyl]-3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2,8,10,12,17-hexaene-4-carboxamide?
(12Z)-N-[4-(trifluoromethyl)phenyl]-3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2,8,10,12,17-hexaene-4-carboxamide has a molecular weight of 437.47 g/mol, XLogP of 6.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z)-N-[4-(trifluoromethyl)phenyl]-3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2,8,10,12,17-hexaene-4-carboxamide is sourced from PubChem (CID 67917764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).