13-[4-(trifluoromethyl)phenyl]-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene

C22H20F3N3 — CID 169279392

IUPAC13-[4-(trifluoromethyl)phenyl]-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
SMILESFC(F)(F)c1ccc(C2Nc3ccc4[nH]ncc4c3C3C4CCC(C4)C23)cc1
InChIInChI=1S/C22H20F3N3/c23-22(24,25)14-5-3-11(4-6-14)21-19-13-2-1-12(9-13)18(19)20-15-10-26-28-16(15)7-8-17(20)27-21/h3-8,10,12-13,18-19,21,27H,1-2,9H2,(H,26,28)
InChIKeyCCLNDSMYWPDMOS-UHFFFAOYSA-N
MW383.42 g/mol
LogP5.88
Rot. Bonds1

About 13-[4-(trifluoromethyl)phenyl]-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene

13-[4-(trifluoromethyl)phenyl]-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene (PubChem CID 169279392) has the molecular formula C22H20F3N3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 13-[4-(trifluoromethyl)phenyl]-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene.

Molecular Properties

Compound Name13-[4-(trifluoromethyl)phenyl]-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
PubChem CID169279392
Molecular FormulaC22H20F3N3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name13-[4-(trifluoromethyl)phenyl]-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
SMILESFC(F)(F)c1ccc(C2Nc3ccc4[nH]ncc4c3C3C4CCC(C4)C23)cc1
InChIInChI=1S/C22H20F3N3/c23-22(24,25)14-5-3-11(4-6-14)21-19-13-2-1-12(9-13)18(19)20-15-10-26-28-16(15)7-8-17(20)27-21/h3-8,10,12-13,18-19,21,27H,1-2,9H2,(H,26,28)
InChIKeyCCLNDSMYWPDMOS-UHFFFAOYSA-N
XLogP5.88
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.42
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

13-(1H-indazol-5-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279581
(2S,13R,14R)-13-(1H-indazol-6-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 170247334
5-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)-2,1,3-benzoxadiazole
CID 169279551
13-thiophen-2-yl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279463
6-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)-1,3-benzoxazol-2-amine
CID 169279415
(2S,13S,14R)-13-cyclopropyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 162431267
6-[(2S,13R,14R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-1,3-benzothiazole
CID 169279607
1-methyl-5-[(1R,2S,13R,14R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]indazol-3-amine
CID 169279424
3-fluoro-4-[(2S,13R,14R,15S)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]phenol
CID 169279591
3-fluoro-4-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)phenol
CID 169279380
2,4-difluoro-5-[(1R,2S,13R,14R,15R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzonitrile
CID 170247408
13-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279536

Frequently Asked Questions

What is the IUPAC name of 13-[4-(trifluoromethyl)phenyl]-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene?
The IUPAC name of 13-[4-(trifluoromethyl)phenyl]-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene (CID 169279392) is 13-[4-(trifluoromethyl)phenyl]-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene.
What is the SMILES notation for 13-[4-(trifluoromethyl)phenyl]-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene?
The canonical SMILES for 13-[4-(trifluoromethyl)phenyl]-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene is FC(F)(F)c1ccc(C2Nc3ccc4[nH]ncc4c3C3C4CCC(C4)C23)cc1.
What is the InChIKey of 13-[4-(trifluoromethyl)phenyl]-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene?
The InChIKey is CCLNDSMYWPDMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3/c23-22(24,25)14-5-3-11(4-6-14)21-19-13-2-1-12(9-13)18(19)20-15-10-26-28-16(15)7-8-17(20)27-21/h3-8,10,12-13,18-19,21,27H,1-2,9H2,(H,26,28).
What are the key properties of 13-[4-(trifluoromethyl)phenyl]-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene?
13-[4-(trifluoromethyl)phenyl]-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene has a molecular weight of 383.42 g/mol, XLogP of 5.88, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-(trifluoromethyl)phenyl]-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene is sourced from PubChem (CID 169279392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).