(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

C25H26F4N4O2S — CID 156520184

IUPAC(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
SMILESCO[C@H]1CSc2c(-c3ccc(F)cc3)c(C(F)(F)F)cc3c(N4C[C@@H](C)N[C@@H](C)C4)nc(=O)n(c23)C1
InChIInChI=1S/C25H26F4N4O2S/c1-13-9-32(10-14(2)30-13)23-18-8-19(25(27,28)29)20(15-4-6-16(26)7-5-15)22-21(18)33(24(34)31-23)11-17(35-3)12-36-22/h4-8,13-14,17,30H,9-12H2,1-3H3/t13-,14+,17-/m1/s1
InChIKeyKGHVJCVELVRQNN-JKIFEVAISA-N
MW522.57 g/mol
LogP4.53
Rot. Bonds3

About (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

(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 (PubChem CID 156520184) has the molecular formula C25H26F4N4O2S and a molecular weight of 522.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID156520184
Molecular FormulaC25H26F4N4O2S
Molecular Weight522.57 g/mol
Exact Mass522.17
IUPAC Name(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
SMILESCO[C@H]1CSc2c(-c3ccc(F)cc3)c(C(F)(F)F)cc3c(N4C[C@@H](C)N[C@@H](C)C4)nc(=O)n(c23)C1
InChIInChI=1S/C25H26F4N4O2S/c1-13-9-32(10-14(2)30-13)23-18-8-19(25(27,28)29)20(15-4-6-16(26)7-5-15)22-21(18)33(24(34)31-23)11-17(35-3)12-36-22/h4-8,13-14,17,30H,9-12H2,1-3H3/t13-,14+,17-/m1/s1
InChIKeyKGHVJCVELVRQNN-JKIFEVAISA-N
XLogP4.53
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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
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
(12S)-8-(4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione;sulfane
CID 165014099
(12S)-8-(2,4-difluorophenyl)-4-[(3R,5S)-4-(2-fluoroprop-2-enoyl)-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 167115556
8-(3-chloro-4-fluorophenyl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-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 167115608
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
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
tert-butyl 4-[8-(3-chloro-4-fluorophenyl)-12-methoxy-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate
CID 167115500
(12R)-7-chloro-8-(4-fluorophenyl)-12-methoxy-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 165098256
(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)-12-methoxy-4-[(2S)-2-methyl-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 169267951

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@H]1CSc2c(-c3ccc(F)cc3)c(C(F)(F)F)cc3c(N4C[C@@H](C)N[C@@H](C)C4)nc(=O)n(c23)C1.
What is the InChIKey of (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?
The InChIKey is KGHVJCVELVRQNN-JKIFEVAISA-N. The full InChI is InChI=1S/C25H26F4N4O2S/c1-13-9-32(10-14(2)30-13)23-18-8-19(25(27,28)29)20(15-4-6-16(26)7-5-15)22-21(18)33(24(34)31-23)11-17(35-3)12-36-22/h4-8,13-14,17,30H,9-12H2,1-3H3/t13-,14+,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 522.57 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 156520184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).