tert-butyl (3S,4S,5R)-3-hydroxy-4-(3-phenylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate

C25H29F3N2O4 — CID 70323544

IUPACtert-butyl (3S,4S,5R)-3-hydroxy-4-(3-phenylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@H](c2cccc(-c3ccccc3)c2)[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C25H29F3N2O4/c1-24(2,3)34-23(33)30-13-19(22(32)29-15-25(26,27)28)21(20(31)14-30)18-11-7-10-17(12-18)16-8-5-4-6-9-16/h4-12,19-21,31H,13-15H2,1-3H3,(H,29,32)/t19-,20+,21+/m0/s1
InChIKeyOFHJYXYPZNPSNS-PWRODBHTSA-N
MW478.51 g/mol
LogP4.34
Rot. Bonds4

About tert-butyl (3S,4S,5R)-3-hydroxy-4-(3-phenylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate

tert-butyl (3S,4S,5R)-3-hydroxy-4-(3-phenylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate (PubChem CID 70323544) has the molecular formula C25H29F3N2O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is tert-butyl (3S,4S,5R)-3-hydroxy-4-(3-phenylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S,5R)-3-hydroxy-4-(3-phenylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate
PubChem CID70323544
Molecular FormulaC25H29F3N2O4
Molecular Weight478.51 g/mol
Exact Mass478.21
IUPAC Nametert-butyl (3S,4S,5R)-3-hydroxy-4-(3-phenylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@H](c2cccc(-c3ccccc3)c2)[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C25H29F3N2O4/c1-24(2,3)34-23(33)30-13-19(22(32)29-15-25(26,27)28)21(20(31)14-30)18-11-7-10-17(12-18)16-8-5-4-6-9-16/h4-12,19-21,31H,13-15H2,1-3H3,(H,29,32)/t19-,20+,21+/m0/s1
InChIKeyOFHJYXYPZNPSNS-PWRODBHTSA-N
XLogP4.34
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S,4S,5R)-3-hydroxy-4-(3-phenylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate with MolForge

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Related Compounds

1-O-tert-butyl 3-O-methyl (3R,4S)-4-[3-(4-fluorophenyl)phenyl]-5-hydroxypiperidine-1,3-dicarboxylate
CID 143288822
tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate
CID 155788326
1-O-tert-butyl 3-O-methyl (3R,4S,5S)-5-hydroxy-4-[3-(methoxymethoxy)phenyl]piperidine-1,3-dicarboxylate
CID 59375299
tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 156839293
tert-butyl 3-(2-phenylphenyl)azetidine-1-carboxylate
CID 153372613
(3S,4S)-4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441153
tert-butyl (3R,4R)-3-(phenylmethoxycarbonylamino)-4-(3-phenylphenyl)piperidine-1-carboxylate
CID 67330754
tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate
CID 71463776
tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylate
CID 67294567
tert-butyl 3-hydroxy-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
CID 155160956
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 170404412
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S,5R)-3-hydroxy-4-(3-phenylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S,5R)-3-hydroxy-4-(3-phenylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate (CID 70323544) is tert-butyl (3S,4S,5R)-3-hydroxy-4-(3-phenylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S,5R)-3-hydroxy-4-(3-phenylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S,5R)-3-hydroxy-4-(3-phenylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](c2cccc(-c3ccccc3)c2)[C@@H](C(=O)NCC(F)(F)F)C1.
What is the InChIKey of tert-butyl (3S,4S,5R)-3-hydroxy-4-(3-phenylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate?
The InChIKey is OFHJYXYPZNPSNS-PWRODBHTSA-N. The full InChI is InChI=1S/C25H29F3N2O4/c1-24(2,3)34-23(33)30-13-19(22(32)29-15-25(26,27)28)21(20(31)14-30)18-11-7-10-17(12-18)16-8-5-4-6-9-16/h4-12,19-21,31H,13-15H2,1-3H3,(H,29,32)/t19-,20+,21+/m0/s1.
What are the key properties of tert-butyl (3S,4S,5R)-3-hydroxy-4-(3-phenylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate?
tert-butyl (3S,4S,5R)-3-hydroxy-4-(3-phenylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 478.51 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S,5R)-3-hydroxy-4-(3-phenylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 70323544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).