(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one

C21H18F3N3O2 — CID 147008142

IUPAC(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc3c(C)cccc3n2)cc1C(F)(F)F
InChIInChI=1S/C21H18F3N3O2/c1-13-5-4-6-17-15(13)11-27(26-17)12-20(2,29)19(28)10-14-7-8-18(25-3)16(9-14)21(22,23)24/h4-9,11,29H,10,12H2,1-2H3/t20-/m0/s1
InChIKeyATIZFAHQFXASPP-FQEVSTJZSA-N
MW401.39 g/mol
LogP4.48
Rot. Bonds5

About (3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one

(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one (PubChem CID 147008142) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is (3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one
PubChem CID147008142
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc3c(C)cccc3n2)cc1C(F)(F)F
InChIInChI=1S/C21H18F3N3O2/c1-13-5-4-6-17-15(13)11-27(26-17)12-20(2,29)19(28)10-14-7-8-18(25-3)16(9-14)21(22,23)24/h4-9,11,29H,10,12H2,1-2H3/t20-/m0/s1
InChIKeyATIZFAHQFXASPP-FQEVSTJZSA-N
XLogP4.48
TPSA59.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one?
The IUPAC name of (3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one (CID 147008142) is (3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one.
What is the SMILES notation for (3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one?
The canonical SMILES for (3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc3c(C)cccc3n2)cc1C(F)(F)F.
What is the InChIKey of (3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one?
The InChIKey is ATIZFAHQFXASPP-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-13-5-4-6-17-15(13)11-27(26-17)12-20(2,29)19(28)10-14-7-8-18(25-3)16(9-14)21(22,23)24/h4-9,11,29H,10,12H2,1-2H3/t20-/m0/s1.
What are the key properties of (3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one?
(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one has a molecular weight of 401.39 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one is sourced from PubChem (CID 147008142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).