2,2-dimethyl-4-oxo-4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]butanoic acid

C27H26F3N3O6 — CID 25120425

IUPAC2,2-dimethyl-4-oxo-4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]butanoic acid
SMILESCC(C)(CC(=O)N1CC[C@H](Oc2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cc2)C1)C(=O)O
InChIInChI=1S/C27H26F3N3O6/c1-26(2,25(36)37)14-20(34)33-13-12-19(15-33)38-18-10-8-17(9-11-18)31-23(35)21-22(27(28,29)30)39-24(32-21)16-6-4-3-5-7-16/h3-11,19H,12-15H2,1-2H3,(H,31,35)(H,36,37)/t19-/m0/s1
InChIKeyDRQBXNQRPKMXGS-IBGZPJMESA-N
MW545.51 g/mol
LogP5.09
Rot. Bonds8

About 2,2-dimethyl-4-oxo-4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]butanoic acid

2,2-dimethyl-4-oxo-4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]butanoic acid (PubChem CID 25120425) has the molecular formula C27H26F3N3O6 and a molecular weight of 545.51 g/mol. Its IUPAC name is 2,2-dimethyl-4-oxo-4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-oxo-4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]butanoic acid
PubChem CID25120425
Molecular FormulaC27H26F3N3O6
Molecular Weight545.51 g/mol
Exact Mass545.18
IUPAC Name2,2-dimethyl-4-oxo-4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]butanoic acid
SMILESCC(C)(CC(=O)N1CC[C@H](Oc2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cc2)C1)C(=O)O
InChIInChI=1S/C27H26F3N3O6/c1-26(2,25(36)37)14-20(34)33-13-12-19(15-33)38-18-10-8-17(9-11-18)31-23(35)21-22(27(28,29)30)39-24(32-21)16-6-4-3-5-7-16/h3-11,19H,12-15H2,1-2H3,(H,31,35)(H,36,37)/t19-/m0/s1
InChIKeyDRQBXNQRPKMXGS-IBGZPJMESA-N
XLogP5.09
TPSA121.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.51
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,2-dimethyl-4-oxo-4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]butanoic 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

2,2-dimethyl-5-oxo-5-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]piperidin-1-yl]pentanoic acid
CID 25122928
4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]benzoic acid
CID 46833514
N-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 52936954
2,2-diethyl-4-oxo-4-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepan-1-yl]butanoic acid
CID 59185680
2,2-dimethyl-3-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]propanoic acid
CID 25118299
N-[4-[(1-hydroxy-2-methylpropan-2-yl)amino]phenyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 162546274
N-[4-[1-(3,4-dihydroxycyclopentanecarbonyl)piperidin-4-yl]phenyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 66738193
trans-(1S,2S)-2-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]anilino]pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid
CID 66738756
4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 52937057
ethyl 3-[[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 163530120
N-[6-[4-(methylamino)piperidin-1-yl]-3-pyridinyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 86632274
methyl 2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate
CID 66738337

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-oxo-4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of 2,2-dimethyl-4-oxo-4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]butanoic acid (CID 25120425) is 2,2-dimethyl-4-oxo-4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-oxo-4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-oxo-4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]butanoic acid is CC(C)(CC(=O)N1CC[C@H](Oc2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cc2)C1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-oxo-4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]butanoic acid?
The InChIKey is DRQBXNQRPKMXGS-IBGZPJMESA-N. The full InChI is InChI=1S/C27H26F3N3O6/c1-26(2,25(36)37)14-20(34)33-13-12-19(15-33)38-18-10-8-17(9-11-18)31-23(35)21-22(27(28,29)30)39-24(32-21)16-6-4-3-5-7-16/h3-11,19H,12-15H2,1-2H3,(H,31,35)(H,36,37)/t19-/m0/s1.
What are the key properties of 2,2-dimethyl-4-oxo-4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]butanoic acid?
2,2-dimethyl-4-oxo-4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]butanoic acid has a molecular weight of 545.51 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-oxo-4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 25120425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).