3-chloro-6-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine

C25H22ClF3N4O — CID 135458464

IUPAC3-chloro-6-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
SMILESFC(F)(F)Oc1cccc(CN2CCN(C3=Nc4cc(Cl)ccc4Nc4ccccc43)CC2)c1
InChIInChI=1S/C25H22ClF3N4O/c26-18-8-9-22-23(15-18)31-24(20-6-1-2-7-21(20)30-22)33-12-10-32(11-13-33)16-17-4-3-5-19(14-17)34-25(27,28)29/h1-9,14-15,30H,10-13,16H2
InChIKeyYUCDETMUXOUYBI-UHFFFAOYSA-N
MW486.93 g/mol
LogP6.19
Rot. Bonds3

About 3-chloro-6-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine

3-chloro-6-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine (PubChem CID 135458464) has the molecular formula C25H22ClF3N4O and a molecular weight of 486.93 g/mol. Its IUPAC name is 3-chloro-6-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name3-chloro-6-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
PubChem CID135458464
Molecular FormulaC25H22ClF3N4O
Molecular Weight486.93 g/mol
Exact Mass486.14
IUPAC Name3-chloro-6-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
SMILESFC(F)(F)Oc1cccc(CN2CCN(C3=Nc4cc(Cl)ccc4Nc4ccccc43)CC2)c1
InChIInChI=1S/C25H22ClF3N4O/c26-18-8-9-22-23(15-18)31-24(20-6-1-2-7-21(20)30-22)33-12-10-32(11-13-33)16-17-4-3-5-19(14-17)34-25(27,28)29/h1-9,14-15,30H,10-13,16H2
InChIKeyYUCDETMUXOUYBI-UHFFFAOYSA-N
XLogP6.19
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.93
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-(trifluoromethoxy)-11H-benzo[b][1,4]benzodiazepine
CID 142405827
2-Methoxy-11-(4-methylpiperazino)-5H-dibenzo[b,e][1,4]diazepine
CID 15521599
Trifluoro-methanesulfonic acid 8-chloro-11-(4-methyl-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepin-2-yl ester
CID 135514603
3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-methoxy-11H-benzo[b][1,4]benzodiazepine
CID 142405818
5H-Dibenzo(b,e)(1,4)diazepin-2-ol, 8-chloro-11-(4-methyl-1-piperazinyl)-
CID 135508766
3-chloro-N-[(2-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-amine
CID 44415600
3-chloro-6-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135986088
3-chloro-6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136043854
3-chloro-6-[4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136043855
6-[4-(1,3-benzodioxol-4-ylmethyl)piperazin-1-yl]-3-chloro-11H-benzo[b][1,4]benzodiazepine
CID 136043857
5H-Dibenzo(b,e)(1,4)diazepine, 8-chloro-2-methoxy-11-(4-methyl-1-piperazinyl)-, (Z)-2-butenedioate (1:1)
CID 135554477
3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135960071

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine?
The IUPAC name of 3-chloro-6-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine (CID 135458464) is 3-chloro-6-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 3-chloro-6-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 3-chloro-6-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine is FC(F)(F)Oc1cccc(CN2CCN(C3=Nc4cc(Cl)ccc4Nc4ccccc43)CC2)c1.
What is the InChIKey of 3-chloro-6-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is YUCDETMUXOUYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N4O/c26-18-8-9-22-23(15-18)31-24(20-6-1-2-7-21(20)30-22)33-12-10-32(11-13-33)16-17-4-3-5-19(14-17)34-25(27,28)29/h1-9,14-15,30H,10-13,16H2.
What are the key properties of 3-chloro-6-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine?
3-chloro-6-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine has a molecular weight of 486.93 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 135458464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).