4-[[3-chloro-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid

C21H21ClF3NO3 — CID 69447320

IUPAC4-[[3-chloro-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(COCc2cc(Cl)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C21H21ClF3NO3/c22-18-11-15(10-17(12-18)21(23,24)25)13-29-14-20(16-4-2-1-3-5-16)6-8-26(9-7-20)19(27)28/h1-5,10-12H,6-9,13-14H2,(H,27,28)
InChIKeyLSKPXQQBPSPXAG-UHFFFAOYSA-N
MW427.85 g/mol
LogP5.59
Rot. Bonds5

About 4-[[3-chloro-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid

4-[[3-chloro-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid (PubChem CID 69447320) has the molecular formula C21H21ClF3NO3 and a molecular weight of 427.85 g/mol. Its IUPAC name is 4-[[3-chloro-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-chloro-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid
PubChem CID69447320
Molecular FormulaC21H21ClF3NO3
Molecular Weight427.85 g/mol
Exact Mass427.12
IUPAC Name4-[[3-chloro-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(COCc2cc(Cl)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C21H21ClF3NO3/c22-18-11-15(10-17(12-18)21(23,24)25)13-29-14-20(16-4-2-1-3-5-16)6-8-26(9-7-20)19(27)28/h1-5,10-12H,6-9,13-14H2,(H,27,28)
InChIKeyLSKPXQQBPSPXAG-UHFFFAOYSA-N
XLogP5.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.85
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid (CID 69447320) is 4-[[3-chloro-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[3-chloro-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[[3-chloro-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid is O=C(O)N1CCC(COCc2cc(Cl)cc(C(F)(F)F)c2)(c2ccccc2)CC1.
What is the InChIKey of 4-[[3-chloro-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
The InChIKey is LSKPXQQBPSPXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3NO3/c22-18-11-15(10-17(12-18)21(23,24)25)13-29-14-20(16-4-2-1-3-5-16)6-8-26(9-7-20)19(27)28/h1-5,10-12H,6-9,13-14H2,(H,27,28).
What are the key properties of 4-[[3-chloro-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
4-[[3-chloro-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid has a molecular weight of 427.85 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid is sourced from PubChem (CID 69447320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).