(3R,4S)-1-(2,2-dimethylpropyl)-3-N-hydroxy-4-N-(4-phenoxyphenyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid

C26H32F3N3O6 — CID 87977008

IUPAC(3R,4S)-1-(2,2-dimethylpropyl)-3-N-hydroxy-4-N-(4-phenoxyphenyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)CN1CC[C@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)[C@@H](C(=O)NO)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31N3O4.C2HF3O2/c1-24(2,3)16-27-14-13-20(21(15-27)23(29)26-30)22(28)25-17-9-11-19(12-10-17)31-18-7-5-4-6-8-18;3-2(4,5)1(6)7/h4-12,20-21,30H,13-16H2,1-3H3,(H,25,28)(H,26,29);(H,6,7)/t20-,21-;/m0./s1
InChIKeyXXRGACYVVSSSGD-GUTACTQSSA-N
MW539.55 g/mol
LogP4.54
Rot. Bonds6

About (3R,4S)-1-(2,2-dimethylpropyl)-3-N-hydroxy-4-N-(4-phenoxyphenyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid

(3R,4S)-1-(2,2-dimethylpropyl)-3-N-hydroxy-4-N-(4-phenoxyphenyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87977008) has the molecular formula C26H32F3N3O6 and a molecular weight of 539.55 g/mol. Its IUPAC name is (3R,4S)-1-(2,2-dimethylpropyl)-3-N-hydroxy-4-N-(4-phenoxyphenyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,4S)-1-(2,2-dimethylpropyl)-3-N-hydroxy-4-N-(4-phenoxyphenyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid
PubChem CID87977008
Molecular FormulaC26H32F3N3O6
Molecular Weight539.55 g/mol
Exact Mass539.22
IUPAC Name(3R,4S)-1-(2,2-dimethylpropyl)-3-N-hydroxy-4-N-(4-phenoxyphenyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)CN1CC[C@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)[C@@H](C(=O)NO)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31N3O4.C2HF3O2/c1-24(2,3)16-27-14-13-20(21(15-27)23(29)26-30)22(28)25-17-9-11-19(12-10-17)31-18-7-5-4-6-8-18;3-2(4,5)1(6)7/h4-12,20-21,30H,13-16H2,1-3H3,(H,25,28)(H,26,29);(H,6,7)/t20-,21-;/m0./s1
InChIKeyXXRGACYVVSSSGD-GUTACTQSSA-N
XLogP4.54
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.55
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-(4-methylphenyl)-1-N-(4-phenoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109141175
1-[(4-fluorophenyl)methyl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 45014769
(2R,3R)-3-N-hydroxy-1-methyl-2-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-2,3-dicarboxamide;2,2,2-trifluoroacetic acid
CID 87978056
(1S,6S)-6-[(4-phenoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795296
(3S)-1-benzyl-N-(4-phenoxyphenyl)piperidine-3-carboxamide
CID 93490714
1-[(4-chlorophenyl)methyl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 45022180
1-benzyl-N-(4-phenoxyphenyl)piperidine-3-carboxamide
CID 43919796
tert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70174711
1-acetyl-N-(4-phenoxyphenyl)azetidine-3-carboxamide
CID 90511634
1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 16909376
1-methylsulfonyl-N-(4-phenoxyphenyl)azetidine-3-carboxamide
CID 90513134
2-methyl-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]cyclopropane-1-carboxamide
CID 4868535

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(2,2-dimethylpropyl)-3-N-hydroxy-4-N-(4-phenoxyphenyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,4S)-1-(2,2-dimethylpropyl)-3-N-hydroxy-4-N-(4-phenoxyphenyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid (CID 87977008) is (3R,4S)-1-(2,2-dimethylpropyl)-3-N-hydroxy-4-N-(4-phenoxyphenyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,4S)-1-(2,2-dimethylpropyl)-3-N-hydroxy-4-N-(4-phenoxyphenyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,4S)-1-(2,2-dimethylpropyl)-3-N-hydroxy-4-N-(4-phenoxyphenyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid is CC(C)(C)CN1CC[C@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)[C@@H](C(=O)NO)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,4S)-1-(2,2-dimethylpropyl)-3-N-hydroxy-4-N-(4-phenoxyphenyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XXRGACYVVSSSGD-GUTACTQSSA-N. The full InChI is InChI=1S/C24H31N3O4.C2HF3O2/c1-24(2,3)16-27-14-13-20(21(15-27)23(29)26-30)22(28)25-17-9-11-19(12-10-17)31-18-7-5-4-6-8-18;3-2(4,5)1(6)7/h4-12,20-21,30H,13-16H2,1-3H3,(H,25,28)(H,26,29);(H,6,7)/t20-,21-;/m0./s1.
What are the key properties of (3R,4S)-1-(2,2-dimethylpropyl)-3-N-hydroxy-4-N-(4-phenoxyphenyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid?
(3R,4S)-1-(2,2-dimethylpropyl)-3-N-hydroxy-4-N-(4-phenoxyphenyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 539.55 g/mol, XLogP of 4.54, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(2,2-dimethylpropyl)-3-N-hydroxy-4-N-(4-phenoxyphenyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87977008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).