4-[[3-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid

C23H24F3N5O3 — CID 68706875

IUPAC4-[[3-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid
SMILESCn1nnc(-c2cc(COCC3(c4ccccc4)CCN(C(=O)O)CC3)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C23H24F3N5O3/c1-30-28-20(27-29-30)17-11-16(12-19(13-17)23(24,25)26)14-34-15-22(18-5-3-2-4-6-18)7-9-31(10-8-22)21(32)33/h2-6,11-13H,7-10,14-15H2,1H3,(H,32,33)
InChIKeyZOBMLDVVLZJGON-UHFFFAOYSA-N
MW475.47 g/mol
LogP4.12
Rot. Bonds6

About 4-[[3-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid

4-[[3-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid (PubChem CID 68706875) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is 4-[[3-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid
PubChem CID68706875
Molecular FormulaC23H24F3N5O3
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC Name4-[[3-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid
SMILESCn1nnc(-c2cc(COCC3(c4ccccc4)CCN(C(=O)O)CC3)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C23H24F3N5O3/c1-30-28-20(27-29-30)17-11-16(12-19(13-17)23(24,25)26)14-34-15-22(18-5-3-2-4-6-18)7-9-31(10-8-22)21(32)33/h2-6,11-13H,7-10,14-15H2,1H3,(H,32,33)
InChIKeyZOBMLDVVLZJGON-UHFFFAOYSA-N
XLogP4.12
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[[3-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid (CID 68706875) is 4-[[3-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[[3-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid is Cn1nnc(-c2cc(COCC3(c4ccccc4)CCN(C(=O)O)CC3)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 4-[[3-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
The InChIKey is ZOBMLDVVLZJGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3/c1-30-28-20(27-29-30)17-11-16(12-19(13-17)23(24,25)26)14-34-15-22(18-5-3-2-4-6-18)7-9-31(10-8-22)21(32)33/h2-6,11-13H,7-10,14-15H2,1H3,(H,32,33).
What are the key properties of 4-[[3-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
4-[[3-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid has a molecular weight of 475.47 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid is sourced from PubChem (CID 68706875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).