(4-benzhydrylpiperazin-4-ium-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

C33H29F3N5O+ — CID 5045228

IUPAC(4-benzhydrylpiperazin-4-ium-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)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H28F3N5O/c34-33(35,36)31-26-16-15-22-9-7-8-14-25(22)29(26)37-28-21-27(38-41(28)31)32(42)40-19-17-39(18-20-40)30(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-14,21,30H,15-20H2/p+1
InChIKeyHFVDYHIGCUWGJZ-UHFFFAOYSA-O
MW568.62 g/mol
LogP4.64
Rot. Bonds4

About (4-benzhydrylpiperazin-4-ium-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-benzhydrylpiperazin-4-ium-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 5045228) has the molecular formula C33H29F3N5O+ and a molecular weight of 568.62 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-4-ium-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-benzhydrylpiperazin-4-ium-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 CID5045228
Molecular FormulaC33H29F3N5O+
Molecular Weight568.62 g/mol
Exact Mass568.23
IUPAC Name(4-benzhydrylpiperazin-4-ium-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)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H28F3N5O/c34-33(35,36)31-26-16-15-22-9-7-8-14-25(22)29(26)37-28-21-27(38-41(28)31)32(42)40-19-17-39(18-20-40)30(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-14,21,30H,15-20H2/p+1
InChIKeyHFVDYHIGCUWGJZ-UHFFFAOYSA-O
XLogP4.64
TPSA54.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.62
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-benzhydrylpiperazin-4-ium-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-benzhydrylpiperazin-4-ium-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-benzhydrylpiperazin-4-ium-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 5045228) is (4-benzhydrylpiperazin-4-ium-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-benzhydrylpiperazin-4-ium-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-benzhydrylpiperazin-4-ium-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)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-4-ium-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 HFVDYHIGCUWGJZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H28F3N5O/c34-33(35,36)31-26-16-15-22-9-7-8-14-25(22)29(26)37-28-21-27(38-41(28)31)32(42)40-19-17-39(18-20-40)30(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-14,21,30H,15-20H2/p+1.
What are the key properties of (4-benzhydrylpiperazin-4-ium-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-benzhydrylpiperazin-4-ium-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 568.62 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-4-ium-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 5045228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).