2-hydroxy-4-(4-isothiocyanatophenyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide

C19H16F3N3O4S — CID 23648214

IUPAC2-hydroxy-4-(4-isothiocyanatophenyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
SMILESCC(O)(CCc1ccc(N=C=S)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C19H16F3N3O4S/c1-18(27,9-8-12-2-4-13(5-3-12)23-11-30)17(26)24-14-6-7-16(25(28)29)15(10-14)19(20,21)22/h2-7,10,27H,8-9H2,1H3,(H,24,26)
InChIKeyMBCNDSMLFINWKN-UHFFFAOYSA-N
MW439.42 g/mol
LogP4.67
Rot. Bonds7

About 2-hydroxy-4-(4-isothiocyanatophenyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide

2-hydroxy-4-(4-isothiocyanatophenyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide (PubChem CID 23648214) has the molecular formula C19H16F3N3O4S and a molecular weight of 439.42 g/mol. Its IUPAC name is 2-hydroxy-4-(4-isothiocyanatophenyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name2-hydroxy-4-(4-isothiocyanatophenyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
PubChem CID23648214
Molecular FormulaC19H16F3N3O4S
Molecular Weight439.42 g/mol
Exact Mass439.08
IUPAC Name2-hydroxy-4-(4-isothiocyanatophenyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
SMILESCC(O)(CCc1ccc(N=C=S)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C19H16F3N3O4S/c1-18(27,9-8-12-2-4-13(5-3-12)23-11-30)17(26)24-14-6-7-16(25(28)29)15(10-14)19(20,21)22/h2-7,10,27H,8-9H2,1H3,(H,24,26)
InChIKeyMBCNDSMLFINWKN-UHFFFAOYSA-N
XLogP4.67
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-hydroxy-3-[(4-isothiocyanatophenyl)amino]-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 23648215
(2S)-2-hydroxy-3-[(4-isothiocyanatophenyl)(methyl)amino]-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 23648216
4-(4-aminophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
CID 155562428
(2S)-N-[3-(Trifluoromethyl)-4-nitrophenyl]-2-hydroxy-2-methyl-4-(4-fluorophenyl)butanamide
CID 12110103
(2R)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
CID 44348949
2-hydroxy-2-(4-nitrophenyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 14786041
2-ethyl-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
CID 19603160
2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
CID 19603162
(3S)-4-(4-fluoroanilino)-3-hydroxy-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-one
CID 134149859
(2R)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]pentanamide
CID 44348948
4-(4-fluorophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
CID 10250358
2-benzyl-3,3,3-trifluoro-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 10320036

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(4-isothiocyanatophenyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 2-hydroxy-4-(4-isothiocyanatophenyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide (CID 23648214) is 2-hydroxy-4-(4-isothiocyanatophenyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 2-hydroxy-4-(4-isothiocyanatophenyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 2-hydroxy-4-(4-isothiocyanatophenyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide is CC(O)(CCc1ccc(N=C=S)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 2-hydroxy-4-(4-isothiocyanatophenyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is MBCNDSMLFINWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O4S/c1-18(27,9-8-12-2-4-13(5-3-12)23-11-30)17(26)24-14-6-7-16(25(28)29)15(10-14)19(20,21)22/h2-7,10,27H,8-9H2,1H3,(H,24,26).
What are the key properties of 2-hydroxy-4-(4-isothiocyanatophenyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide?
2-hydroxy-4-(4-isothiocyanatophenyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 439.42 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(4-isothiocyanatophenyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 23648214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).