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

C23H25F3N2O2 — CID 157331613

IUPAC(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methyl-N-propylanilino)butan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN(CCC)c2ccc(C)cc2)cc1C(F)(F)F
InChIInChI=1S/C23H25F3N2O2/c1-5-12-28(18-9-6-16(2)7-10-18)15-22(3,30)21(29)14-17-8-11-20(27-4)19(13-17)23(24,25)26/h6-11,13,30H,5,12,14-15H2,1-3H3/t22-/m0/s1
InChIKeyJQQGVKNDJQNUKB-QFIPXVFZSA-N
MW418.46 g/mol
LogP5.34
Rot. Bonds8

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

(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methyl-N-propylanilino)butan-2-one (PubChem CID 157331613) has the molecular formula C23H25F3N2O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is (3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methyl-N-propylanilino)butan-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methyl-N-propylanilino)butan-2-one
PubChem CID157331613
Molecular FormulaC23H25F3N2O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC Name(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methyl-N-propylanilino)butan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN(CCC)c2ccc(C)cc2)cc1C(F)(F)F
InChIInChI=1S/C23H25F3N2O2/c1-5-12-28(18-9-6-16(2)7-10-18)15-22(3,30)21(29)14-17-8-11-20(27-4)19(13-17)23(24,25)26/h6-11,13,30H,5,12,14-15H2,1-3H3/t22-/m0/s1
InChIKeyJQQGVKNDJQNUKB-QFIPXVFZSA-N
XLogP5.34
TPSA44.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-methyl-N-propylanilino)butan-2-one?
The IUPAC name of (3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methyl-N-propylanilino)butan-2-one (CID 157331613) is (3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methyl-N-propylanilino)butan-2-one.
What is the SMILES notation for (3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methyl-N-propylanilino)butan-2-one?
The canonical SMILES for (3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methyl-N-propylanilino)butan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN(CCC)c2ccc(C)cc2)cc1C(F)(F)F.
What is the InChIKey of (3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methyl-N-propylanilino)butan-2-one?
The InChIKey is JQQGVKNDJQNUKB-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H25F3N2O2/c1-5-12-28(18-9-6-16(2)7-10-18)15-22(3,30)21(29)14-17-8-11-20(27-4)19(13-17)23(24,25)26/h6-11,13,30H,5,12,14-15H2,1-3H3/t22-/m0/s1.
What are the key properties of (3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methyl-N-propylanilino)butan-2-one?
(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methyl-N-propylanilino)butan-2-one has a molecular weight of 418.46 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 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-methyl-N-propylanilino)butan-2-one is sourced from PubChem (CID 157331613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).