(2R)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylpropanamide

C19H15F6N3O5S — CID 10052079

IUPAC(2R)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylpropanamide
SMILESC[C@](O)(CSc1ccc(NC(=O)C(F)(F)F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C19H15F6N3O5S/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
InChIKeyBLSRHMKMXLKAGL-KRWDZBQOSA-N
MW511.40 g/mol
LogP4.60
Rot. Bonds7

About (2R)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylpropanamide

(2R)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylpropanamide (PubChem CID 10052079) has the molecular formula C19H15F6N3O5S and a molecular weight of 511.40 g/mol. Its IUPAC name is (2R)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylpropanamide
PubChem CID10052079
Molecular FormulaC19H15F6N3O5S
Molecular Weight511.40 g/mol
Exact Mass511.06
IUPAC Name(2R)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylpropanamide
SMILESC[C@](O)(CSc1ccc(NC(=O)C(F)(F)F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C19H15F6N3O5S/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
InChIKeyBLSRHMKMXLKAGL-KRWDZBQOSA-N
XLogP4.60
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.40
LogP ≤ 54.60
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'}

Analyze (2R)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylpropanamide?
The IUPAC name of (2R)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylpropanamide (CID 10052079) is (2R)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylpropanamide.
What is the SMILES notation for (2R)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylpropanamide?
The canonical SMILES for (2R)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylpropanamide is C[C@](O)(CSc1ccc(NC(=O)C(F)(F)F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of (2R)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylpropanamide?
The InChIKey is BLSRHMKMXLKAGL-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H15F6N3O5S/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 (2R)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylpropanamide?
(2R)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylpropanamide has a molecular weight of 511.40 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylpropanamide is sourced from PubChem (CID 10052079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).