N-[1-(4-fluorophenyl)-1-hydroxy-3-[3-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide

C28H25F4NO2S — CID 22261658

IUPACN-[1-(4-fluorophenyl)-1-hydroxy-3-[3-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide
SMILESO=C(NC(Cc1cccc(SC(F)(F)F)c1)C(O)c1ccc(F)cc1)c1cccc2c1C=CCCC2
InChIInChI=1S/C28H25F4NO2S/c29-21-14-12-20(13-15-21)26(34)25(17-18-6-4-9-22(16-18)36-28(30,31)32)33-27(35)24-11-5-8-19-7-2-1-3-10-23(19)24/h3-6,8-16,25-26,34H,1-2,7,17H2,(H,33,35)
InChIKeyWPUUBLHASUSVRV-UHFFFAOYSA-N
MW515.57 g/mol
LogP6.86
Rot. Bonds7

About N-[1-(4-fluorophenyl)-1-hydroxy-3-[3-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide

N-[1-(4-fluorophenyl)-1-hydroxy-3-[3-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide (PubChem CID 22261658) has the molecular formula C28H25F4NO2S and a molecular weight of 515.57 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-1-hydroxy-3-[3-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-1-hydroxy-3-[3-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide
PubChem CID22261658
Molecular FormulaC28H25F4NO2S
Molecular Weight515.57 g/mol
Exact Mass515.15
IUPAC NameN-[1-(4-fluorophenyl)-1-hydroxy-3-[3-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide
SMILESO=C(NC(Cc1cccc(SC(F)(F)F)c1)C(O)c1ccc(F)cc1)c1cccc2c1C=CCCC2
InChIInChI=1S/C28H25F4NO2S/c29-21-14-12-20(13-15-21)26(34)25(17-18-6-4-9-22(16-18)36-28(30,31)32)33-27(35)24-11-5-8-19-7-2-1-3-10-23(19)24/h3-6,8-16,25-26,34H,1-2,7,17H2,(H,33,35)
InChIKeyWPUUBLHASUSVRV-UHFFFAOYSA-N
XLogP6.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-1-hydroxy-3-[3-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide?
The IUPAC name of N-[1-(4-fluorophenyl)-1-hydroxy-3-[3-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide (CID 22261658) is N-[1-(4-fluorophenyl)-1-hydroxy-3-[3-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-1-hydroxy-3-[3-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-1-hydroxy-3-[3-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide is O=C(NC(Cc1cccc(SC(F)(F)F)c1)C(O)c1ccc(F)cc1)c1cccc2c1C=CCCC2.
What is the InChIKey of N-[1-(4-fluorophenyl)-1-hydroxy-3-[3-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide?
The InChIKey is WPUUBLHASUSVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4NO2S/c29-21-14-12-20(13-15-21)26(34)25(17-18-6-4-9-22(16-18)36-28(30,31)32)33-27(35)24-11-5-8-19-7-2-1-3-10-23(19)24/h3-6,8-16,25-26,34H,1-2,7,17H2,(H,33,35).
What are the key properties of N-[1-(4-fluorophenyl)-1-hydroxy-3-[3-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide?
N-[1-(4-fluorophenyl)-1-hydroxy-3-[3-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide has a molecular weight of 515.57 g/mol, XLogP of 6.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-1-hydroxy-3-[3-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide is sourced from PubChem (CID 22261658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).