(4-phenylpiperazin-1-yl)-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone

C26H22F3N5O — CID 1496695

IUPAC(4-phenylpiperazin-1-yl)-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone
SMILESO=C(c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H22F3N5O/c27-26(28,29)24-20-11-10-17-6-4-5-9-19(17)23(20)30-22-16-21(31-34(22)24)25(35)33-14-12-32(13-15-33)18-7-2-1-3-8-18/h1-9,16H,10-15H2
InChIKeyHHKRLXMSSDMZGK-UHFFFAOYSA-N
MW477.49 g/mol
LogP4.48
Rot. Bonds2

About (4-phenylpiperazin-1-yl)-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone

(4-phenylpiperazin-1-yl)-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone (PubChem CID 1496695) has the molecular formula C26H22F3N5O and a molecular weight of 477.49 g/mol. Its IUPAC name is (4-phenylpiperazin-1-yl)-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone.

Molecular Properties

Compound Name(4-phenylpiperazin-1-yl)-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone
PubChem CID1496695
Molecular FormulaC26H22F3N5O
Molecular Weight477.49 g/mol
Exact Mass477.18
IUPAC Name(4-phenylpiperazin-1-yl)-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone
SMILESO=C(c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H22F3N5O/c27-26(28,29)24-20-11-10-17-6-4-5-9-19(17)23(20)30-22-16-21(31-34(22)24)25(35)33-14-12-32(13-15-33)18-7-2-1-3-8-18/h1-9,16H,10-15H2
InChIKeyHHKRLXMSSDMZGK-UHFFFAOYSA-N
XLogP4.48
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-phenylpiperazin-1-yl)-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperazin-1-yl)-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone?
The IUPAC name of (4-phenylpiperazin-1-yl)-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone (CID 1496695) is (4-phenylpiperazin-1-yl)-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone.
What is the SMILES notation for (4-phenylpiperazin-1-yl)-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone?
The canonical SMILES for (4-phenylpiperazin-1-yl)-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone is O=C(c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (4-phenylpiperazin-1-yl)-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone?
The InChIKey is HHKRLXMSSDMZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O/c27-26(28,29)24-20-11-10-17-6-4-5-9-19(17)23(20)30-22-16-21(31-34(22)24)25(35)33-14-12-32(13-15-33)18-7-2-1-3-8-18/h1-9,16H,10-15H2.
What are the key properties of (4-phenylpiperazin-1-yl)-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone?
(4-phenylpiperazin-1-yl)-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone has a molecular weight of 477.49 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperazin-1-yl)-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone is sourced from PubChem (CID 1496695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).