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

C19H19F3N4O5 — CID 10071929

IUPAC(2S)-3-(4-acetamidoanilino)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESCC(=O)Nc1ccc(NC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H19F3N4O5/c1-11(27)24-13-5-3-12(4-6-13)23-10-18(2,29)17(28)25-14-7-8-16(26(30)31)15(9-14)19(20,21)22/h3-9,23,29H,10H2,1-2H3,(H,24,27)(H,25,28)/t18-/m0/s1
InChIKeyVDCVMSYLCTUWSX-SFHVURJKSA-N
MW440.38 g/mol
LogP3.37
Rot. Bonds7

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

(2S)-3-(4-acetamidoanilino)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 10071929) has the molecular formula C19H19F3N4O5 and a molecular weight of 440.38 g/mol. Its IUPAC name is (2S)-3-(4-acetamidoanilino)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-3-(4-acetamidoanilino)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
PubChem CID10071929
Molecular FormulaC19H19F3N4O5
Molecular Weight440.38 g/mol
Exact Mass440.13
IUPAC Name(2S)-3-(4-acetamidoanilino)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESCC(=O)Nc1ccc(NC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H19F3N4O5/c1-11(27)24-13-5-3-12(4-6-13)23-10-18(2,29)17(28)25-14-7-8-16(26(30)31)15(9-14)19(20,21)22/h3-9,23,29H,10H2,1-2H3,(H,24,27)(H,25,28)/t18-/m0/s1
InChIKeyVDCVMSYLCTUWSX-SFHVURJKSA-N
XLogP3.37
TPSA133.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 53.37
H-Bond Donors ≤ 54
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

CID 91649
CID 91649
CID 5287785
CID 5287785
CID 11742733
CID 11742733
CID 10092430
CID 10092430
CID 10067789
CID 10067789
CID 9930988
CID 9930988
CID 10389389
CID 10389389
CID 23648215
CID 23648215
CID 23648216
CID 23648216
CID 11015937
CID 11015937
CID 12015619
CID 12015619
CID 11144161
CID 11144161

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-acetamidoanilino)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-3-(4-acetamidoanilino)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (CID 10071929) is (2S)-3-(4-acetamidoanilino)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-3-(4-acetamidoanilino)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-3-(4-acetamidoanilino)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is CC(=O)Nc1ccc(NC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1.
What is the InChIKey of (2S)-3-(4-acetamidoanilino)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is VDCVMSYLCTUWSX-SFHVURJKSA-N. The full InChI is InChI=1S/C19H19F3N4O5/c1-11(27)24-13-5-3-12(4-6-13)23-10-18(2,29)17(28)25-14-7-8-16(26(30)31)15(9-14)19(20,21)22/h3-9,23,29H,10H2,1-2H3,(H,24,27)(H,25,28)/t18-/m0/s1.
What are the key properties of (2S)-3-(4-acetamidoanilino)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
(2S)-3-(4-acetamidoanilino)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 440.38 g/mol, XLogP of 3.37, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-acetamidoanilino)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 10071929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).