4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole;hydrochloride

C21H19ClF3N5 — CID 139771276

IUPAC4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole;hydrochloride
SMILESCl.FC(F)(F)c1cccc(N2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)c1
InChIInChI=1S/C21H18F3N5.ClH/c22-21(23,24)14-4-3-5-15(12-14)28-8-10-29(11-9-28)20-19-18(25-13-26-20)16-6-1-2-7-17(16)27-19;/h1-7,12-13,27H,8-11H2;1H
InChIKeyGZMBZTSTWHAVEN-UHFFFAOYSA-N
MW433.87 g/mol
LogP4.88
Rot. Bonds2

About 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole;hydrochloride

4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole;hydrochloride (PubChem CID 139771276) has the molecular formula C21H19ClF3N5 and a molecular weight of 433.87 g/mol. Its IUPAC name is 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole;hydrochloride.

Molecular Properties

Compound Name4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole;hydrochloride
PubChem CID139771276
Molecular FormulaC21H19ClF3N5
Molecular Weight433.87 g/mol
Exact Mass433.13
IUPAC Name4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole;hydrochloride
SMILESCl.FC(F)(F)c1cccc(N2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)c1
InChIInChI=1S/C21H18F3N5.ClH/c22-21(23,24)14-4-3-5-15(12-14)28-8-10-29(11-9-28)20-19-18(25-13-26-20)16-6-1-2-7-17(16)27-19;/h1-7,12-13,27H,8-11H2;1H
InChIKeyGZMBZTSTWHAVEN-UHFFFAOYSA-N
XLogP4.88
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.87
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-chlorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole;hydrochloride
CID 139771273
3-methyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]triazolo[4,5-d]pyrimidine
CID 7192825
4-[4-(3-methoxyphenyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole
CID 3851961
1-pyridin-2-yl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 110452554
4-pyrrolidin-1-yl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 122282293
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole
CID 930329
4-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-5H-pyrimido[5,4-b]indole
CID 3658725
9-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
CID 2045174
4-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 122282517
7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
CID 942625
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-methyl-1H-indole-3-carboxylate
CID 35193455
3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 163351981

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole;hydrochloride?
The IUPAC name of 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole;hydrochloride (CID 139771276) is 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole;hydrochloride.
What is the SMILES notation for 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole;hydrochloride?
The canonical SMILES for 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole;hydrochloride is Cl.FC(F)(F)c1cccc(N2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)c1.
What is the InChIKey of 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole;hydrochloride?
The InChIKey is GZMBZTSTWHAVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5.ClH/c22-21(23,24)14-4-3-5-15(12-14)28-8-10-29(11-9-28)20-19-18(25-13-26-20)16-6-1-2-7-17(16)27-19;/h1-7,12-13,27H,8-11H2;1H.
What are the key properties of 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole;hydrochloride?
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole;hydrochloride has a molecular weight of 433.87 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole;hydrochloride is sourced from PubChem (CID 139771276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).