(2S,4S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxylic acid

C21H29F3N2O3 — CID 148905754

IUPAC(2S,4S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxylic acid
SMILESCC(C)[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@@H](Nc2cccc(C(F)(F)F)c2)C(C)(C)C)C1
InChIInChI=1S/C21H29F3N2O3/c1-12(2)13-9-16(19(28)29)26(11-13)18(27)17(20(3,4)5)25-15-8-6-7-14(10-15)21(22,23)24/h6-8,10,12-13,16-17,25H,9,11H2,1-5H3,(H,28,29)/t13-,16+,17-/m1/s1
InChIKeyPHQNBVRDZMOFQE-XOKHGSTOSA-N
MW414.47 g/mol
LogP4.49
Rot. Bonds5

About (2S,4S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxylic acid

(2S,4S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 148905754) has the molecular formula C21H29F3N2O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxylic acid
PubChem CID148905754
Molecular FormulaC21H29F3N2O3
Molecular Weight414.47 g/mol
Exact Mass414.21
IUPAC Name(2S,4S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxylic acid
SMILESCC(C)[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@@H](Nc2cccc(C(F)(F)F)c2)C(C)(C)C)C1
InChIInChI=1S/C21H29F3N2O3/c1-12(2)13-9-16(19(28)29)26(11-13)18(27)17(20(3,4)5)25-15-8-6-7-14(10-15)21(22,23)24/h6-8,10,12-13,16-17,25H,9,11H2,1-5H3,(H,28,29)/t13-,16+,17-/m1/s1
InChIKeyPHQNBVRDZMOFQE-XOKHGSTOSA-N
XLogP4.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,4S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxylic acid 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

trans-methyl (1R,2R)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate
CID 70235630
(2S)-3-fluoro-2-[3-(trifluoromethyl)anilino]butanoic acid
CID 67368661
4-chloro-1-[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidin-3-yl]-1,3-dihydroisoindole-2-carboxylic acid
CID 67102993
(2S,4R)-4-propan-2-ylpyrrolidine-1,2-dicarboxylic acid
CID 170164416
trans-(1R,2S)-1-[[(3S)-6-(3-chlorophenoxy)-2-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 59319438
1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[3-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 23571450
2-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 53270434
(2S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
CID 89071303
2-methyl-3-sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 167244697
methyl (2S,4S)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate
CID 6933985
methyl 4-hydroxy-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate
CID 2783038
N-[1-(1-ethylpiperidin-4-yl)ethyl]-3-(trifluoromethyl)aniline
CID 43307549

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxylic acid (CID 148905754) is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxylic acid is CC(C)[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@@H](Nc2cccc(C(F)(F)F)c2)C(C)(C)C)C1.
What is the InChIKey of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is PHQNBVRDZMOFQE-XOKHGSTOSA-N. The full InChI is InChI=1S/C21H29F3N2O3/c1-12(2)13-9-16(19(28)29)26(11-13)18(27)17(20(3,4)5)25-15-8-6-7-14(10-15)21(22,23)24/h6-8,10,12-13,16-17,25H,9,11H2,1-5H3,(H,28,29)/t13-,16+,17-/m1/s1.
What are the key properties of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxylic acid?
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 414.47 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 148905754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).