methyl (2S,4R)-1-[(4-propan-2-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate

C24H28F3NO2 — CID 69070094

IUPACmethyl (2S,4R)-1-[(4-propan-2-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CCN(Cc2ccc(C(C)C)cc2)[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C24H28F3NO2/c1-16(2)18-6-4-17(5-7-18)15-28-13-12-20(23(29)30-3)14-22(28)19-8-10-21(11-9-19)24(25,26)27/h4-11,16,20,22H,12-15H2,1-3H3/t20-,22+/m1/s1
InChIKeyRXNOCUNSLPRQBA-IRLDBZIGSA-N
MW419.49 g/mol
LogP5.96
Rot. Bonds5

About methyl (2S,4R)-1-[(4-propan-2-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate

methyl (2S,4R)-1-[(4-propan-2-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate (PubChem CID 69070094) has the molecular formula C24H28F3NO2 and a molecular weight of 419.49 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(4-propan-2-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(4-propan-2-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
PubChem CID69070094
Molecular FormulaC24H28F3NO2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Namemethyl (2S,4R)-1-[(4-propan-2-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CCN(Cc2ccc(C(C)C)cc2)[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C24H28F3NO2/c1-16(2)18-6-4-17(5-7-18)15-28-13-12-20(23(29)30-3)14-22(28)19-8-10-21(11-9-19)24(25,26)27/h4-11,16,20,22H,12-15H2,1-3H3/t20-,22+/m1/s1
InChIKeyRXNOCUNSLPRQBA-IRLDBZIGSA-N
XLogP5.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(4-propan-2-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(4-propan-2-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate (CID 69070094) is methyl (2S,4R)-1-[(4-propan-2-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(4-propan-2-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(4-propan-2-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate is COC(=O)[C@@H]1CCN(Cc2ccc(C(C)C)cc2)[C@H](c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of methyl (2S,4R)-1-[(4-propan-2-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The InChIKey is RXNOCUNSLPRQBA-IRLDBZIGSA-N. The full InChI is InChI=1S/C24H28F3NO2/c1-16(2)18-6-4-17(5-7-18)15-28-13-12-20(23(29)30-3)14-22(28)19-8-10-21(11-9-19)24(25,26)27/h4-11,16,20,22H,12-15H2,1-3H3/t20-,22+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[(4-propan-2-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
methyl (2S,4R)-1-[(4-propan-2-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate has a molecular weight of 419.49 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(4-propan-2-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 69070094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).