7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine

C28H26ClF3N8O2 — CID 142413876

IUPAC7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(N5CCN(CC(F)(F)F)CC5)cc4)nc3n3cnnc23)c1
InChIInChI=1S/C28H26ClF3N8O2/c1-41-20-12-21(24(29)23(13-20)42-2)22-11-17-14-33-27(36-25(17)40-16-34-37-26(22)40)35-18-3-5-19(6-4-18)39-9-7-38(8-10-39)15-28(30,31)32/h3-6,11-14,16H,7-10,15H2,1-2H3,(H,33,35,36)
InChIKeyQHEPTQSBZUMVMX-UHFFFAOYSA-N
MW599.02 g/mol
LogP5.44
Rot. Bonds7

About 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine

7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (PubChem CID 142413876) has the molecular formula C28H26ClF3N8O2 and a molecular weight of 599.02 g/mol. Its IUPAC name is 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine.

Molecular Properties

Compound Name7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
PubChem CID142413876
Molecular FormulaC28H26ClF3N8O2
Molecular Weight599.02 g/mol
Exact Mass598.18
IUPAC Name7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(N5CCN(CC(F)(F)F)CC5)cc4)nc3n3cnnc23)c1
InChIInChI=1S/C28H26ClF3N8O2/c1-41-20-12-21(24(29)23(13-20)42-2)22-11-17-14-33-27(36-25(17)40-16-34-37-26(22)40)35-18-3-5-19(6-4-18)39-9-7-38(8-10-39)15-28(30,31)32/h3-6,11-14,16H,7-10,15H2,1-2H3,(H,33,35,36)
InChIKeyQHEPTQSBZUMVMX-UHFFFAOYSA-N
XLogP5.44
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.02
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The IUPAC name of 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (CID 142413876) is 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine.
What is the SMILES notation for 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The canonical SMILES for 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine is COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(N5CCN(CC(F)(F)F)CC5)cc4)nc3n3cnnc23)c1.
What is the InChIKey of 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The InChIKey is QHEPTQSBZUMVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N8O2/c1-41-20-12-21(24(29)23(13-20)42-2)22-11-17-14-33-27(36-25(17)40-16-34-37-26(22)40)35-18-3-5-19(6-4-18)39-9-7-38(8-10-39)15-28(30,31)32/h3-6,11-14,16H,7-10,15H2,1-2H3,(H,33,35,36).
What are the key properties of 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine has a molecular weight of 599.02 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine is sourced from PubChem (CID 142413876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).