(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]propanamide

C19H15F6N3O6 — CID 11294883

IUPAC(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]propanamide
SMILESC[C@](O)(COc1ccc(NC(=O)C(F)(F)F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C19H15F6N3O6/c1-17(31,9-34-12-5-2-10(3-6-12)26-16(30)19(23,24)25)15(29)27-11-4-7-14(28(32)33)13(8-11)18(20,21)22/h2-8,31H,9H2,1H3,(H,26,30)(H,27,29)/t17-/m0/s1
InChIKeyBOSPOUUMRHKAJO-KRWDZBQOSA-N
MW495.33 g/mol
LogP3.88
Rot. Bonds7

About (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]propanamide

(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]propanamide (PubChem CID 11294883) has the molecular formula C19H15F6N3O6 and a molecular weight of 495.33 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]propanamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]propanamide
PubChem CID11294883
Molecular FormulaC19H15F6N3O6
Molecular Weight495.33 g/mol
Exact Mass495.09
IUPAC Name(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]propanamide
SMILESC[C@](O)(COc1ccc(NC(=O)C(F)(F)F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C19H15F6N3O6/c1-17(31,9-34-12-5-2-10(3-6-12)26-16(30)19(23,24)25)15(29)27-11-4-7-14(28(32)33)13(8-11)18(20,21)22/h2-8,31H,9H2,1H3,(H,26,30)(H,27,29)/t17-/m0/s1
InChIKeyBOSPOUUMRHKAJO-KRWDZBQOSA-N
XLogP3.88
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.33
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-(4-hydroxyphenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 123428105
(2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;N-(4-hydroxyphenyl)acetamide;vanadium
CID 161424128
(2R)-2,3-dihydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 102197176
2-[(4-fluorophenoxy)methyl]-3-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 143142158
2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenoxy]propanamide
CID 67526286
(2R)-3-(3,4-difluorophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;(2R)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(2,3,4,6-tetrafluoro-5-methylphenoxy)propanamide
CID 159119437
3-(4-acetamidophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 10320189
3-[4-acetamido-3-(trifluoromethyl)phenoxy]-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 67526672
4-(4-acetamidophenoxy)-4-ethyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]hexanamide
CID 91594581
CID 53376966
CID 53376966
4-(4-acetamidophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
CID 10433296
(2S)-3-(4-fluoroanilino)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 10092430

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]propanamide?
The IUPAC name of (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]propanamide (CID 11294883) is (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]propanamide.
What is the SMILES notation for (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]propanamide?
The canonical SMILES for (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]propanamide is C[C@](O)(COc1ccc(NC(=O)C(F)(F)F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]propanamide?
The InChIKey is BOSPOUUMRHKAJO-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H15F6N3O6/c1-17(31,9-34-12-5-2-10(3-6-12)26-16(30)19(23,24)25)15(29)27-11-4-7-14(28(32)33)13(8-11)18(20,21)22/h2-8,31H,9H2,1H3,(H,26,30)(H,27,29)/t17-/m0/s1.
What are the key properties of (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]propanamide?
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]propanamide has a molecular weight of 495.33 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]propanamide is sourced from PubChem (CID 11294883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).