(2S)-2-hydroxy-3-(4-isothiocyanato-N-methylanilino)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

C19H17F3N4O4S — CID 23648216

IUPAC(2S)-2-hydroxy-3-(4-isothiocyanato-N-methylanilino)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESCN(C[C@](C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1ccc(N=C=S)cc1
InChIInChI=1S/C19H17F3N4O4S/c1-18(28,10-25(2)14-6-3-12(4-7-14)23-11-31)17(27)24-13-5-8-16(26(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,24,27)/t18-/m0/s1
InChIKeyHRCHAEAARVVZTO-SFHVURJKSA-N
MW454.43 g/mol
LogP4.17
Rot. Bonds7

About (2S)-2-hydroxy-3-(4-isothiocyanato-N-methylanilino)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

(2S)-2-hydroxy-3-(4-isothiocyanato-N-methylanilino)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 23648216) has the molecular formula C19H17F3N4O4S and a molecular weight of 454.43 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-(4-isothiocyanato-N-methylanilino)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-(4-isothiocyanato-N-methylanilino)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
PubChem CID23648216
Molecular FormulaC19H17F3N4O4S
Molecular Weight454.43 g/mol
Exact Mass454.09
IUPAC Name(2S)-2-hydroxy-3-(4-isothiocyanato-N-methylanilino)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESCN(C[C@](C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1ccc(N=C=S)cc1
InChIInChI=1S/C19H17F3N4O4S/c1-18(28,10-25(2)14-6-3-12(4-7-14)23-11-31)17(27)24-13-5-8-16(26(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,24,27)/t18-/m0/s1
InChIKeyHRCHAEAARVVZTO-SFHVURJKSA-N
XLogP4.17
TPSA108.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

Hydroxyflutamide
CID 91649
(R)-N-[3-(Trifluoromethyl)-4-nitrophenyl]-3-iodo-2-hydroxy-2-methylpropanamide
CID 11742733
(2S)-3-[(4-acetamidophenyl)amino]-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 10071929
(2S)-3-[(4-fluorophenyl)amino]-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 10092430
arylisothiocyanato derivative, R-34
CID 23648217
Fluridil
CID 9930988
2-hydroxy-4-(4-isothiocyanatophenyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
CID 23648214
(2S)-2-hydroxy-3-[(4-isothiocyanatophenyl)amino]-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 23648215
3,3,3-trifluoro-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 14786036
2-Hydroxy-2,N-dimethyl-N-(4-nitro-3-trifluoromethylphenyl)propionamide
CID 14786043
(2R)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
CID 44348949
3,3-difluoro-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 14786038

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-(4-isothiocyanato-N-methylanilino)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-hydroxy-3-(4-isothiocyanato-N-methylanilino)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (CID 23648216) is (2S)-2-hydroxy-3-(4-isothiocyanato-N-methylanilino)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-hydroxy-3-(4-isothiocyanato-N-methylanilino)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-hydroxy-3-(4-isothiocyanato-N-methylanilino)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is CN(C[C@](C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1ccc(N=C=S)cc1.
What is the InChIKey of (2S)-2-hydroxy-3-(4-isothiocyanato-N-methylanilino)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is HRCHAEAARVVZTO-SFHVURJKSA-N. The full InChI is InChI=1S/C19H17F3N4O4S/c1-18(28,10-25(2)14-6-3-12(4-7-14)23-11-31)17(27)24-13-5-8-16(26(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,24,27)/t18-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-(4-isothiocyanato-N-methylanilino)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
(2S)-2-hydroxy-3-(4-isothiocyanato-N-methylanilino)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 454.43 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-(4-isothiocyanato-N-methylanilino)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 23648216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).