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

C29H30F3N3O6 — CID 25122928

IUPAC2,2-dimethyl-5-oxo-5-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]piperidin-1-yl]pentanoic acid
SMILESCC(C)(CCC(=O)N1CCCC(Oc2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cc2)C1)C(=O)O
InChIInChI=1S/C29H30F3N3O6/c1-28(2,27(38)39)15-14-22(36)35-16-6-9-21(17-35)40-20-12-10-19(11-13-20)33-25(37)23-24(29(30,31)32)41-26(34-23)18-7-4-3-5-8-18/h3-5,7-8,10-13,21H,6,9,14-17H2,1-2H3,(H,33,37)(H,38,39)
InChIKeyANLAQQSXCLJGRW-UHFFFAOYSA-N
MW573.57 g/mol
LogP5.87
Rot. Bonds9

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

2,2-dimethyl-5-oxo-5-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]piperidin-1-yl]pentanoic acid (PubChem CID 25122928) has the molecular formula C29H30F3N3O6 and a molecular weight of 573.57 g/mol. Its IUPAC name is 2,2-dimethyl-5-oxo-5-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]piperidin-1-yl]pentanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-5-oxo-5-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]piperidin-1-yl]pentanoic acid
PubChem CID25122928
Molecular FormulaC29H30F3N3O6
Molecular Weight573.57 g/mol
Exact Mass573.21
IUPAC Name2,2-dimethyl-5-oxo-5-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]piperidin-1-yl]pentanoic acid
SMILESCC(C)(CCC(=O)N1CCCC(Oc2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cc2)C1)C(=O)O
InChIInChI=1S/C29H30F3N3O6/c1-28(2,27(38)39)15-14-22(36)35-16-6-9-21(17-35)40-20-12-10-19(11-13-20)33-25(37)23-24(29(30,31)32)41-26(34-23)18-7-4-3-5-8-18/h3-5,7-8,10-13,21H,6,9,14-17H2,1-2H3,(H,33,37)(H,38,39)
InChIKeyANLAQQSXCLJGRW-UHFFFAOYSA-N
XLogP5.87
TPSA121.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.57
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]benzoic acid
CID 46833514
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
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
N-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 52936954
N-[4-[(1-hydroxy-2-methylpropan-2-yl)amino]phenyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 162546274
methyl 2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclopentane-1-carboxylate
CID 66738337
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
trans-(1R,2R)-2-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepane-1-carbonyl]cyclopentane-1-carboxylic acid;hydrochloride
CID 44628950
N-[4-[1-(3,4-dihydroxycyclopentanecarbonyl)piperidin-4-yl]phenyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 66738193
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
cis-(1R,3S)-3-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 25119014

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-oxo-5-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]piperidin-1-yl]pentanoic acid?
The IUPAC name of 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) is 2,2-dimethyl-5-oxo-5-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]piperidin-1-yl]pentanoic acid.
What is the SMILES notation for 2,2-dimethyl-5-oxo-5-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]piperidin-1-yl]pentanoic acid?
The canonical SMILES for 2,2-dimethyl-5-oxo-5-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]piperidin-1-yl]pentanoic acid is CC(C)(CCC(=O)N1CCCC(Oc2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cc2)C1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-5-oxo-5-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]piperidin-1-yl]pentanoic acid?
The InChIKey is ANLAQQSXCLJGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O6/c1-28(2,27(38)39)15-14-22(36)35-16-6-9-21(17-35)40-20-12-10-19(11-13-20)33-25(37)23-24(29(30,31)32)41-26(34-23)18-7-4-3-5-8-18/h3-5,7-8,10-13,21H,6,9,14-17H2,1-2H3,(H,33,37)(H,38,39).
What are the key properties of 2,2-dimethyl-5-oxo-5-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]piperidin-1-yl]pentanoic acid?
2,2-dimethyl-5-oxo-5-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]piperidin-1-yl]pentanoic acid has a molecular weight of 573.57 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-oxo-5-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]piperidin-1-yl]pentanoic acid is sourced from PubChem (CID 25122928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).