4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C23H25ClF3N5OS — CID 22464799

IUPAC4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCN1CCc2c(sc3ncn(CCN4CCN(c5ccc(Cl)c(C(F)(F)F)c5)CC4)c(=O)c23)C1
InChIInChI=1S/C23H25ClF3N5OS/c1-29-5-4-16-19(13-29)34-21-20(16)22(33)32(14-28-21)11-8-30-6-9-31(10-7-30)15-2-3-18(24)17(12-15)23(25,26)27/h2-3,12,14H,4-11,13H2,1H3
InChIKeyLJGCXAFFMSXOHR-UHFFFAOYSA-N
MW512.00 g/mol
LogP3.94
Rot. Bonds4

About 4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 22464799) has the molecular formula C23H25ClF3N5OS and a molecular weight of 512.00 g/mol. Its IUPAC name is 4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID22464799
Molecular FormulaC23H25ClF3N5OS
Molecular Weight512.00 g/mol
Exact Mass511.14
IUPAC Name4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCN1CCc2c(sc3ncn(CCN4CCN(c5ccc(Cl)c(C(F)(F)F)c5)CC4)c(=O)c23)C1
InChIInChI=1S/C23H25ClF3N5OS/c1-29-5-4-16-19(13-29)34-21-20(16)22(33)32(14-28-21)11-8-30-6-9-31(10-7-30)15-2-3-18(24)17(12-15)23(25,26)27/h2-3,12,14H,4-11,13H2,1H3
InChIKeyLJGCXAFFMSXOHR-UHFFFAOYSA-N
XLogP3.94
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.00
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22464761
4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22464714
11-methyl-4-[2-[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;dihydrochloride
CID 22464631
4-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22002244
11-methyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;dihydrochloride
CID 22464830
11-[(4-fluorophenyl)methyl]-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22464762
3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 10206672
11-ethyl-4-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22464671
7-(3-aminophenyl)sulfonyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 10189242
11-[2-(4-chlorophenyl)ethyl]-4-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 150209786
11-methylsulfonyl-4-[2-(4-quinolin-8-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 10279819
4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine
CID 22464839

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 22464799) is 4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CN1CCc2c(sc3ncn(CCN4CCN(c5ccc(Cl)c(C(F)(F)F)c5)CC4)c(=O)c23)C1.
What is the InChIKey of 4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is LJGCXAFFMSXOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N5OS/c1-29-5-4-16-19(13-29)34-21-20(16)22(33)32(14-28-21)11-8-30-6-9-31(10-7-30)15-2-3-18(24)17(12-15)23(25,26)27/h2-3,12,14H,4-11,13H2,1H3.
What are the key properties of 4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 512.00 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 22464799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).