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

C18H18F3N3O4 — CID 155562428

IUPAC4-(4-aminophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
SMILESCC(O)(CCc1ccc(N)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C18H18F3N3O4/c1-17(26,9-8-11-2-4-12(22)5-3-11)16(25)23-13-6-7-15(24(27)28)14(10-13)18(19,20)21/h2-7,10,26H,8-9,22H2,1H3,(H,23,25)
InChIKeyYPJUNXJGTPZPSW-UHFFFAOYSA-N
MW397.35 g/mol
LogP3.52
Rot. Bonds6

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

4-(4-aminophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide (PubChem CID 155562428) has the molecular formula C18H18F3N3O4 and a molecular weight of 397.35 g/mol. Its IUPAC name is 4-(4-aminophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name4-(4-aminophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
PubChem CID155562428
Molecular FormulaC18H18F3N3O4
Molecular Weight397.35 g/mol
Exact Mass397.12
IUPAC Name4-(4-aminophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
SMILESCC(O)(CCc1ccc(N)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C18H18F3N3O4/c1-17(26,9-8-11-2-4-12(22)5-3-11)16(25)23-13-6-7-15(24(27)28)14(10-13)18(19,20)21/h2-7,10,26H,8-9,22H2,1H3,(H,23,25)
InChIKeyYPJUNXJGTPZPSW-UHFFFAOYSA-N
XLogP3.52
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
2-hydroxy-4-(4-isothiocyanatophenyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
CID 23648214
1-hydroxy-N-(4-nitrophenyl)cyclohexane-1-carboxamide
CID 155540510
(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
3,3,3-trifluoro-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 14786036
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

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 4-(4-aminophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide (CID 155562428) is 4-(4-aminophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 4-(4-aminophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 4-(4-aminophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide is CC(O)(CCc1ccc(N)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 4-(4-aminophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is YPJUNXJGTPZPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4/c1-17(26,9-8-11-2-4-12(22)5-3-11)16(25)23-13-6-7-15(24(27)28)14(10-13)18(19,20)21/h2-7,10,26H,8-9,22H2,1H3,(H,23,25).
What are the key properties of 4-(4-aminophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide?
4-(4-aminophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 397.35 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 155562428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).