tert-butyl (3R,4S)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-3-phenylpiperidine-1-carboxylate

C25H25F6NO4 — CID 86606063

IUPACtert-butyl (3R,4S)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-3-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](OC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2ccccc2)C1
InChIInChI=1S/C25H25F6NO4/c1-23(2,3)36-22(34)32-10-9-20(19(14-32)15-7-5-4-6-8-15)35-21(33)16-11-17(24(26,27)28)13-18(12-16)25(29,30)31/h4-8,11-13,19-20H,9-10,14H2,1-3H3/t19?,20-/m0/s1
InChIKeyCTAGFUVRGMVATL-ANYOKISRSA-N
MW517.47 g/mol
LogP6.67
Rot. Bonds3

About tert-butyl (3R,4S)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-3-phenylpiperidine-1-carboxylate

tert-butyl (3R,4S)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-3-phenylpiperidine-1-carboxylate (PubChem CID 86606063) has the molecular formula C25H25F6NO4 and a molecular weight of 517.47 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-3-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-3-phenylpiperidine-1-carboxylate
PubChem CID86606063
Molecular FormulaC25H25F6NO4
Molecular Weight517.47 g/mol
Exact Mass517.17
IUPAC Nametert-butyl (3R,4S)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-3-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](OC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2ccccc2)C1
InChIInChI=1S/C25H25F6NO4/c1-23(2,3)36-22(34)32-10-9-20(19(14-32)15-7-5-4-6-8-15)35-21(33)16-11-17(24(26,27)28)13-18(12-16)25(29,30)31/h4-8,11-13,19-20H,9-10,14H2,1-3H3/t19?,20-/m0/s1
InChIKeyCTAGFUVRGMVATL-ANYOKISRSA-N
XLogP6.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.47
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(Benzyloxy)piperidino]butyl-4-fluorobenzoate
CID 10221700
4-[4-(Benzyloxy)piperidino]butyl-3-fluorobenzoate
CID 10178151
Methyl 3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzoate
CID 72195505
Propionic acid 1-(4-oxo-4-phenyl-butyl)-4-phenyl-piperidin-4-yl ester
CID 424716
Propionic acid 1-[4-(4-fluoro-phenyl)-4-oxo-butyl]-4-phenyl-piperidin-4-yl ester
CID 13869636
Propionic acid 1-[4-(4-fluoro-phenyl)-4-oxo-butyl]-3-methyl-4-phenyl-piperidin-4-yl ester
CID 44299213
[(3R)-1-[4-(4-fluorophenyl)-4-oxobutyl]-3-methyl-4-phenylpiperidin-4-yl] propanoate
CID 44299566
[(4S)-1-[4-(4-fluorophenyl)-4-oxobutyl]-3-methyl-4-phenylpiperidin-4-yl] propanoate
CID 44301589
[(3R,4R)-1-[4-(4-fluorophenyl)-4-oxobutyl]-3-methyl-4-phenylpiperidin-4-yl] propanoate
CID 44301815
3-((3R,4R)-3,4-Dimethyl-1-phenethyl-piperidin-4-yl)-benzoic acid methyl ester
CID 44358751
1,2,5-Trimethyl-4-phenylpiperidin-4-yl benzoate
CID 511503
2-Phenethyl-benzoic acid 1-methyl-piperidin-4-yl ester
CID 12437907

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-3-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-3-phenylpiperidine-1-carboxylate (CID 86606063) is tert-butyl (3R,4S)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-3-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-3-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-3-phenylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](OC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2ccccc2)C1.
What is the InChIKey of tert-butyl (3R,4S)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-3-phenylpiperidine-1-carboxylate?
The InChIKey is CTAGFUVRGMVATL-ANYOKISRSA-N. The full InChI is InChI=1S/C25H25F6NO4/c1-23(2,3)36-22(34)32-10-9-20(19(14-32)15-7-5-4-6-8-15)35-21(33)16-11-17(24(26,27)28)13-18(12-16)25(29,30)31/h4-8,11-13,19-20H,9-10,14H2,1-3H3/t19?,20-/m0/s1.
What are the key properties of tert-butyl (3R,4S)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-3-phenylpiperidine-1-carboxylate?
tert-butyl (3R,4S)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-3-phenylpiperidine-1-carboxylate has a molecular weight of 517.47 g/mol, XLogP of 6.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-3-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 86606063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).