(12S)-8-(4-fluorophenyl)-12-(2-methoxyethoxy)-4-piperazin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-ol

C25H28F4N4O3S — CID 167115445

IUPAC(12S)-8-(4-fluorophenyl)-12-(2-methoxyethoxy)-4-piperazin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-ol
SMILESCOCCO[C@@H]1CSc2c(-c3ccc(F)cc3)c(C(F)(F)F)cc3c2N(C1)C(O)N=C3N1CCNCC1
InChIInChI=1S/C25H28F4N4O3S/c1-35-10-11-36-17-13-33-21-18(23(31-24(33)34)32-8-6-30-7-9-32)12-19(25(27,28)29)20(22(21)37-14-17)15-2-4-16(26)5-3-15/h2-5,12,17,24,30,34H,6-11,13-14H2,1H3/t17-,24?/m0/s1
InChIKeyGYVJWKJCKKPJAE-KEJDIYNNSA-N
MW540.58 g/mol
LogP3.40
Rot. Bonds5

About (12S)-8-(4-fluorophenyl)-12-(2-methoxyethoxy)-4-piperazin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-ol

(12S)-8-(4-fluorophenyl)-12-(2-methoxyethoxy)-4-piperazin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-ol (PubChem CID 167115445) has the molecular formula C25H28F4N4O3S and a molecular weight of 540.58 g/mol. Its IUPAC name is (12S)-8-(4-fluorophenyl)-12-(2-methoxyethoxy)-4-piperazin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-ol.

Molecular Properties

Compound Name(12S)-8-(4-fluorophenyl)-12-(2-methoxyethoxy)-4-piperazin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-ol
PubChem CID167115445
Molecular FormulaC25H28F4N4O3S
Molecular Weight540.58 g/mol
Exact Mass540.18
IUPAC Name(12S)-8-(4-fluorophenyl)-12-(2-methoxyethoxy)-4-piperazin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-ol
SMILESCOCCO[C@@H]1CSc2c(-c3ccc(F)cc3)c(C(F)(F)F)cc3c2N(C1)C(O)N=C3N1CCNCC1
InChIInChI=1S/C25H28F4N4O3S/c1-35-10-11-36-17-13-33-21-18(23(31-24(33)34)32-8-6-30-7-9-32)12-19(25(27,28)29)20(22(21)37-14-17)15-2-4-16(26)5-3-15/h2-5,12,17,24,30,34H,6-11,13-14H2,1H3/t17-,24?/m0/s1
InChIKeyGYVJWKJCKKPJAE-KEJDIYNNSA-N
XLogP3.40
TPSA69.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.58
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (12S)-8-(4-fluorophenyl)-12-(2-methoxyethoxy)-4-piperazin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-ol?
The IUPAC name of (12S)-8-(4-fluorophenyl)-12-(2-methoxyethoxy)-4-piperazin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-ol (CID 167115445) is (12S)-8-(4-fluorophenyl)-12-(2-methoxyethoxy)-4-piperazin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-ol.
What is the SMILES notation for (12S)-8-(4-fluorophenyl)-12-(2-methoxyethoxy)-4-piperazin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-ol?
The canonical SMILES for (12S)-8-(4-fluorophenyl)-12-(2-methoxyethoxy)-4-piperazin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-ol is COCCO[C@@H]1CSc2c(-c3ccc(F)cc3)c(C(F)(F)F)cc3c2N(C1)C(O)N=C3N1CCNCC1.
What is the InChIKey of (12S)-8-(4-fluorophenyl)-12-(2-methoxyethoxy)-4-piperazin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-ol?
The InChIKey is GYVJWKJCKKPJAE-KEJDIYNNSA-N. The full InChI is InChI=1S/C25H28F4N4O3S/c1-35-10-11-36-17-13-33-21-18(23(31-24(33)34)32-8-6-30-7-9-32)12-19(25(27,28)29)20(22(21)37-14-17)15-2-4-16(26)5-3-15/h2-5,12,17,24,30,34H,6-11,13-14H2,1H3/t17-,24?/m0/s1.
What are the key properties of (12S)-8-(4-fluorophenyl)-12-(2-methoxyethoxy)-4-piperazin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-ol?
(12S)-8-(4-fluorophenyl)-12-(2-methoxyethoxy)-4-piperazin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-ol has a molecular weight of 540.58 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-8-(4-fluorophenyl)-12-(2-methoxyethoxy)-4-piperazin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-ol is sourced from PubChem (CID 167115445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).