4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-8-(4-fluorophenyl)-12-thiophen-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

C28H26F4N4OS2 — CID 169267741

IUPAC4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-8-(4-fluorophenyl)-12-thiophen-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
SMILESC[C@@H]1CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5)c(C(F)(F)F)cc24)SCC(c2ccsc2)C3)C[C@H](C)N1
InChIInChI=1S/C28H26F4N4OS2/c1-15-10-35(11-16(2)33-15)26-21-9-22(28(30,31)32)23(17-3-5-20(29)6-4-17)25-24(21)36(27(37)34-26)12-19(14-39-25)18-7-8-38-13-18/h3-9,13,15-16,19,33H,10-12,14H2,1-2H3/t15-,16+,19?
InChIKeyQBGVYGMYCKBITO-MCPYQZEQSA-N
MW574.67 g/mol
LogP6.36
Rot. Bonds3

About 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-8-(4-fluorophenyl)-12-thiophen-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-8-(4-fluorophenyl)-12-thiophen-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 169267741) has the molecular formula C28H26F4N4OS2 and a molecular weight of 574.67 g/mol. Its IUPAC name is 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-8-(4-fluorophenyl)-12-thiophen-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

Molecular Properties

Compound Name4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-8-(4-fluorophenyl)-12-thiophen-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
PubChem CID169267741
Molecular FormulaC28H26F4N4OS2
Molecular Weight574.67 g/mol
Exact Mass574.15
IUPAC Name4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-8-(4-fluorophenyl)-12-thiophen-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
SMILESC[C@@H]1CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5)c(C(F)(F)F)cc24)SCC(c2ccsc2)C3)C[C@H](C)N1
InChIInChI=1S/C28H26F4N4OS2/c1-15-10-35(11-16(2)33-15)26-21-9-22(28(30,31)32)23(17-3-5-20(29)6-4-17)25-24(21)36(27(37)34-26)12-19(14-39-25)18-7-8-38-13-18/h3-9,13,15-16,19,33H,10-12,14H2,1-2H3/t15-,16+,19?
InChIKeyQBGVYGMYCKBITO-MCPYQZEQSA-N
XLogP6.36
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.67
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-8-(4-fluorophenyl)-12-thiophen-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one with MolForge

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Related Compounds

(12R)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-8-(4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156520184
(12R)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-pyridin-4-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 176885544
(2S,6R)-4-[(12R)-8-(4-fluorophenyl)-2-oxo-12-pyridin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylic acid
CID 170339220
8-(2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156520827
(12R)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-pyridin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 169267812
12-amino-8-(4-fluorophenyl)-4-[(3R,5S)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 167115502
(12S)-8-chloro-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(3-fluoro-4-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 169204259
8-(4-fluorophenyl)-12-hydroxy-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 164739997
tert-butyl (2S,6R)-4-[8-(4-fluorophenyl)-12-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 164542321
(12S)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-(2-oxopyrrolidin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 164541300
(12S)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-(3-oxo-1H-isoindol-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 169267960
8-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 164541836

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-8-(4-fluorophenyl)-12-thiophen-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The IUPAC name of 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-8-(4-fluorophenyl)-12-thiophen-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 169267741) is 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-8-(4-fluorophenyl)-12-thiophen-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.
What is the SMILES notation for 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-8-(4-fluorophenyl)-12-thiophen-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The canonical SMILES for 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-8-(4-fluorophenyl)-12-thiophen-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is C[C@@H]1CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5)c(C(F)(F)F)cc24)SCC(c2ccsc2)C3)C[C@H](C)N1.
What is the InChIKey of 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-8-(4-fluorophenyl)-12-thiophen-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The InChIKey is QBGVYGMYCKBITO-MCPYQZEQSA-N. The full InChI is InChI=1S/C28H26F4N4OS2/c1-15-10-35(11-16(2)33-15)26-21-9-22(28(30,31)32)23(17-3-5-20(29)6-4-17)25-24(21)36(27(37)34-26)12-19(14-39-25)18-7-8-38-13-18/h3-9,13,15-16,19,33H,10-12,14H2,1-2H3/t15-,16+,19?.
What are the key properties of 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-8-(4-fluorophenyl)-12-thiophen-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-8-(4-fluorophenyl)-12-thiophen-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one has a molecular weight of 574.67 g/mol, XLogP of 6.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-8-(4-fluorophenyl)-12-thiophen-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is sourced from PubChem (CID 169267741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).