[2-methyl-3-[[(3S,4S)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]phenyl]-oxoazanium hydroxide

C20H20F3N3O4 — CID 158687912

IUPAC[2-methyl-3-[[(3S,4S)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]phenyl]-oxoazanium hydroxide
SMILESCc1c(NC(=O)[C@H]2C(=O)N(C)C[C@@H]2c2ccc(C(F)(F)F)cc2)cccc1[NH+]=O.[OH-]
InChIInChI=1S/C20H18F3N3O3.H2O/c1-11-15(4-3-5-16(11)25-29)24-18(27)17-14(10-26(2)19(17)28)12-6-8-13(9-7-12)20(21,22)23;/h3-9,14,17H,10H2,1-2H3,(H,24,27);1H2/t14-,17+;/m1./s1
InChIKeyKURLENVNJAWDBF-CVLQQERVSA-N
MW423.39 g/mol
LogP2.13
Rot. Bonds4

About [2-methyl-3-[[(3S,4S)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]phenyl]-oxoazanium hydroxide

[2-methyl-3-[[(3S,4S)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]phenyl]-oxoazanium hydroxide (PubChem CID 158687912) has the molecular formula C20H20F3N3O4 and a molecular weight of 423.39 g/mol. Its IUPAC name is [2-methyl-3-[[(3S,4S)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]phenyl]-oxoazanium hydroxide.

Molecular Properties

Compound Name[2-methyl-3-[[(3S,4S)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]phenyl]-oxoazanium hydroxide
PubChem CID158687912
Molecular FormulaC20H20F3N3O4
Molecular Weight423.39 g/mol
Exact Mass423.14
IUPAC Name[2-methyl-3-[[(3S,4S)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]phenyl]-oxoazanium hydroxide
SMILESCc1c(NC(=O)[C@H]2C(=O)N(C)C[C@@H]2c2ccc(C(F)(F)F)cc2)cccc1[NH+]=O.[OH-]
InChIInChI=1S/C20H18F3N3O3.H2O/c1-11-15(4-3-5-16(11)25-29)24-18(27)17-14(10-26(2)19(17)28)12-6-8-13(9-7-12)20(21,22)23;/h3-9,14,17H,10H2,1-2H3,(H,24,27);1H2/t14-,17+;/m1./s1
InChIKeyKURLENVNJAWDBF-CVLQQERVSA-N
XLogP2.13
TPSA110.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [2-methyl-3-[[(3S,4S)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]phenyl]-oxoazanium hydroxide with MolForge

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

Launch Full Analysis

Related Compounds

(3R,4R)-N-(3-bromo-2-methylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412466
(3R,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412458
(3S,4S)-N-(2-bromo-3-fluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134411859
(3R,4R)-N-(2-fluoro-4-methylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412441
(3S,4S)-N-(3-chloro-2-methylsulfonylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412502
(3S,4S)-N-(2-cyclopropylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134415963
(3S,4S)-N-(1,1-dioxo-1-benzothiophen-7-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412595
(3S,4S)-1-methyl-2-oxo-N-(4-oxo-1H-pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412321
(3R,4R)-1-methyl-2-oxo-N-(2,3,5,6-tetrafluoro-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412376
(3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrrolidine-3-carboxamide
CID 134412390
(3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-3-carboxamide
CID 134412480
(3R,4R)-1-methyl-N-(4-methyl-2-nitrophenyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 159403447

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-[[(3S,4S)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]phenyl]-oxoazanium hydroxide?
The IUPAC name of [2-methyl-3-[[(3S,4S)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]phenyl]-oxoazanium hydroxide (CID 158687912) is [2-methyl-3-[[(3S,4S)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]phenyl]-oxoazanium hydroxide.
What is the SMILES notation for [2-methyl-3-[[(3S,4S)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]phenyl]-oxoazanium hydroxide?
The canonical SMILES for [2-methyl-3-[[(3S,4S)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]phenyl]-oxoazanium hydroxide is Cc1c(NC(=O)[C@H]2C(=O)N(C)C[C@@H]2c2ccc(C(F)(F)F)cc2)cccc1[NH+]=O.[OH-].
What is the InChIKey of [2-methyl-3-[[(3S,4S)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]phenyl]-oxoazanium hydroxide?
The InChIKey is KURLENVNJAWDBF-CVLQQERVSA-N. The full InChI is InChI=1S/C20H18F3N3O3.H2O/c1-11-15(4-3-5-16(11)25-29)24-18(27)17-14(10-26(2)19(17)28)12-6-8-13(9-7-12)20(21,22)23;/h3-9,14,17H,10H2,1-2H3,(H,24,27);1H2/t14-,17+;/m1./s1.
What are the key properties of [2-methyl-3-[[(3S,4S)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]phenyl]-oxoazanium hydroxide?
[2-methyl-3-[[(3S,4S)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]phenyl]-oxoazanium hydroxide has a molecular weight of 423.39 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-[[(3S,4S)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]phenyl]-oxoazanium hydroxide is sourced from PubChem (CID 158687912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).