(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one

C25H19F3N2O2 — CID 147503383

IUPAC(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2c3ccccc3c3ccccc32)cc1C(F)(F)F
InChIInChI=1S/C25H19F3N2O2/c1-24(32,23(31)14-16-11-12-20(29-2)19(13-16)25(26,27)28)15-30-21-9-5-3-7-17(21)18-8-4-6-10-22(18)30/h3-13,32H,14-15H2,1H3/t24-/m0/s1
InChIKeyFHWACCMDRYYECM-DEOSSOPVSA-N
MW436.43 g/mol
LogP5.93
Rot. Bonds5

About (3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one

(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one (PubChem CID 147503383) has the molecular formula C25H19F3N2O2 and a molecular weight of 436.43 g/mol. Its IUPAC name is (3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
PubChem CID147503383
Molecular FormulaC25H19F3N2O2
Molecular Weight436.43 g/mol
Exact Mass436.14
IUPAC Name(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2c3ccccc3c3ccccc32)cc1C(F)(F)F
InChIInChI=1S/C25H19F3N2O2/c1-24(32,23(31)14-16-11-12-20(29-2)19(13-16)25(26,27)28)15-30-21-9-5-3-7-17(21)18-8-4-6-10-22(18)30/h3-13,32H,14-15H2,1H3/t24-/m0/s1
InChIKeyFHWACCMDRYYECM-DEOSSOPVSA-N
XLogP5.93
TPSA46.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.43
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The IUPAC name of (3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one (CID 147503383) is (3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one.
What is the SMILES notation for (3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The canonical SMILES for (3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2c3ccccc3c3ccccc32)cc1C(F)(F)F.
What is the InChIKey of (3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The InChIKey is FHWACCMDRYYECM-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H19F3N2O2/c1-24(32,23(31)14-16-11-12-20(29-2)19(13-16)25(26,27)28)15-30-21-9-5-3-7-17(21)18-8-4-6-10-22(18)30/h3-13,32H,14-15H2,1H3/t24-/m0/s1.
What are the key properties of (3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one has a molecular weight of 436.43 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 147503383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).