4-[(4-fluorophenyl)methyl]-7-piperazin-1-yl-3-(trifluoromethyl)-1,2-diazacyclohepta-2,4,5,7-tetraene

C17H16F4N4 — CID 91232890

IUPAC4-[(4-fluorophenyl)methyl]-7-piperazin-1-yl-3-(trifluoromethyl)-1,2-diazacyclohepta-2,4,5,7-tetraene
SMILESFc1ccc(CC2=C=CC(N3CCNCC3)=NN=C2C(F)(F)F)cc1
InChIInChI=1S/C17H16F4N4/c18-14-4-1-12(2-5-14)11-13-3-6-15(25-9-7-22-8-10-25)23-24-16(13)17(19,20)21/h1-2,4-6,22H,7-11H2
InChIKeyWQTAPCQJTXDMMU-UHFFFAOYSA-N
MW352.34 g/mol
LogP2.69
Rot. Bonds2

About 4-[(4-fluorophenyl)methyl]-7-piperazin-1-yl-3-(trifluoromethyl)-1,2-diazacyclohepta-2,4,5,7-tetraene

4-[(4-fluorophenyl)methyl]-7-piperazin-1-yl-3-(trifluoromethyl)-1,2-diazacyclohepta-2,4,5,7-tetraene (PubChem CID 91232890) has the molecular formula C17H16F4N4 and a molecular weight of 352.34 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-7-piperazin-1-yl-3-(trifluoromethyl)-1,2-diazacyclohepta-2,4,5,7-tetraene.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-7-piperazin-1-yl-3-(trifluoromethyl)-1,2-diazacyclohepta-2,4,5,7-tetraene
PubChem CID91232890
Molecular FormulaC17H16F4N4
Molecular Weight352.34 g/mol
Exact Mass352.13
IUPAC Name4-[(4-fluorophenyl)methyl]-7-piperazin-1-yl-3-(trifluoromethyl)-1,2-diazacyclohepta-2,4,5,7-tetraene
SMILESFc1ccc(CC2=C=CC(N3CCNCC3)=NN=C2C(F)(F)F)cc1
InChIInChI=1S/C17H16F4N4/c18-14-4-1-12(2-5-14)11-13-3-6-15(25-9-7-22-8-10-25)23-24-16(13)17(19,20)21/h1-2,4-6,22H,7-11H2
InChIKeyWQTAPCQJTXDMMU-UHFFFAOYSA-N
XLogP2.69
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-7-piperazin-1-yl-3-(trifluoromethyl)-1,2-diazacyclohepta-2,4,5,7-tetraene?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-7-piperazin-1-yl-3-(trifluoromethyl)-1,2-diazacyclohepta-2,4,5,7-tetraene (CID 91232890) is 4-[(4-fluorophenyl)methyl]-7-piperazin-1-yl-3-(trifluoromethyl)-1,2-diazacyclohepta-2,4,5,7-tetraene.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-7-piperazin-1-yl-3-(trifluoromethyl)-1,2-diazacyclohepta-2,4,5,7-tetraene?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-7-piperazin-1-yl-3-(trifluoromethyl)-1,2-diazacyclohepta-2,4,5,7-tetraene is Fc1ccc(CC2=C=CC(N3CCNCC3)=NN=C2C(F)(F)F)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-7-piperazin-1-yl-3-(trifluoromethyl)-1,2-diazacyclohepta-2,4,5,7-tetraene?
The InChIKey is WQTAPCQJTXDMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N4/c18-14-4-1-12(2-5-14)11-13-3-6-15(25-9-7-22-8-10-25)23-24-16(13)17(19,20)21/h1-2,4-6,22H,7-11H2.
What are the key properties of 4-[(4-fluorophenyl)methyl]-7-piperazin-1-yl-3-(trifluoromethyl)-1,2-diazacyclohepta-2,4,5,7-tetraene?
4-[(4-fluorophenyl)methyl]-7-piperazin-1-yl-3-(trifluoromethyl)-1,2-diazacyclohepta-2,4,5,7-tetraene has a molecular weight of 352.34 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-7-piperazin-1-yl-3-(trifluoromethyl)-1,2-diazacyclohepta-2,4,5,7-tetraene is sourced from PubChem (CID 91232890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).