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

C29H29F4N5OS — CID 22464762

IUPAC11-[(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
SMILESO=c1c2c3c(sc2ncn1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)CN(Cc1ccc(F)cc1)CC3
InChIInChI=1S/C29H29F4N5OS/c30-22-6-4-20(5-7-22)17-36-9-8-24-25(18-36)40-27-26(24)28(39)38(19-34-27)15-12-35-10-13-37(14-11-35)23-3-1-2-21(16-23)29(31,32)33/h1-7,16,19H,8-15,17-18H2
InChIKeyDRDLAHAVGDCXII-UHFFFAOYSA-N
MW571.64 g/mol
LogP5.00
Rot. Bonds6

About 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

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 (PubChem CID 22464762) has the molecular formula C29H29F4N5OS and a molecular weight of 571.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-[(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
PubChem CID22464762
Molecular FormulaC29H29F4N5OS
Molecular Weight571.64 g/mol
Exact Mass571.20
IUPAC Name11-[(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
SMILESO=c1c2c3c(sc2ncn1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)CN(Cc1ccc(F)cc1)CC3
InChIInChI=1S/C29H29F4N5OS/c30-22-6-4-20(5-7-22)17-36-9-8-24-25(18-36)40-27-26(24)28(39)38(19-34-27)15-12-35-10-13-37(14-11-35)23-3-1-2-21(16-23)29(31,32)33/h1-7,16,19H,8-15,17-18H2
InChIKeyDRDLAHAVGDCXII-UHFFFAOYSA-N
XLogP5.00
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.64
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1c2c3c(sc2ncn1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)CN(Cc1ccc(F)cc1)CC3.
What is the InChIKey of 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?
The InChIKey is DRDLAHAVGDCXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F4N5OS/c30-22-6-4-20(5-7-22)17-36-9-8-24-25(18-36)40-27-26(24)28(39)38(19-34-27)15-12-35-10-13-37(14-11-35)23-3-1-2-21(16-23)29(31,32)33/h1-7,16,19H,8-15,17-18H2.
What are the key properties of 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?
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 has a molecular weight of 571.64 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22464762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).