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

C21H15F6N3O2 — CID 148739820

IUPAC(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3c(C(F)(F)F)cccc32)cc1C(F)(F)F
InChIInChI=1S/C21H15F6N3O2/c1-19(32,10-30-11-29-18-13(20(22,23)24)4-3-5-16(18)30)17(31)9-12-6-7-15(28-2)14(8-12)21(25,26)27/h3-8,11,32H,9-10H2,1H3/t19-/m0/s1
InChIKeyOCPONNASLAAQBW-IBGZPJMESA-N
MW455.36 g/mol
LogP5.19
Rot. Bonds5

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

(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one (PubChem CID 148739820) has the molecular formula C21H15F6N3O2 and a molecular weight of 455.36 g/mol. Its IUPAC name is (3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one
PubChem CID148739820
Molecular FormulaC21H15F6N3O2
Molecular Weight455.36 g/mol
Exact Mass455.11
IUPAC Name(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3c(C(F)(F)F)cccc32)cc1C(F)(F)F
InChIInChI=1S/C21H15F6N3O2/c1-19(32,10-30-11-29-18-13(20(22,23)24)4-3-5-16(18)30)17(31)9-12-6-7-15(28-2)14(8-12)21(25,26)27/h3-8,11,32H,9-10H2,1H3/t19-/m0/s1
InChIKeyOCPONNASLAAQBW-IBGZPJMESA-N
XLogP5.19
TPSA59.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.36
LogP ≤ 55.19
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-(trifluoromethyl)benzimidazol-1-yl]butan-2-one?
The IUPAC name of (3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one (CID 148739820) is (3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one.
What is the SMILES notation for (3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one?
The canonical SMILES for (3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3c(C(F)(F)F)cccc32)cc1C(F)(F)F.
What is the InChIKey of (3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one?
The InChIKey is OCPONNASLAAQBW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H15F6N3O2/c1-19(32,10-30-11-29-18-13(20(22,23)24)4-3-5-16(18)30)17(31)9-12-6-7-15(28-2)14(8-12)21(25,26)27/h3-8,11,32H,9-10H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one?
(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one has a molecular weight of 455.36 g/mol, XLogP of 5.19, 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-(trifluoromethyl)benzimidazol-1-yl]butan-2-one is sourced from PubChem (CID 148739820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).