3-[(4-butylnaphthalen-2-yl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylic acid

C27H30FNO3 — CID 22127116

IUPAC3-[(4-butylnaphthalen-2-yl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESCCCCc1cc(COC2CN(C(=O)O)CCC2c2ccc(F)cc2)cc2ccccc12
InChIInChI=1S/C27H30FNO3/c1-2-3-6-21-15-19(16-22-7-4-5-8-24(21)22)18-32-26-17-29(27(30)31)14-13-25(26)20-9-11-23(28)12-10-20/h4-5,7-12,15-16,25-26H,2-3,6,13-14,17-18H2,1H3,(H,30,31)
InChIKeyLTQIWUWSKVRDGQ-UHFFFAOYSA-N
MW435.54 g/mol
LogP6.37
Rot. Bonds7

About 3-[(4-butylnaphthalen-2-yl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylic acid

3-[(4-butylnaphthalen-2-yl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylic acid (PubChem CID 22127116) has the molecular formula C27H30FNO3 and a molecular weight of 435.54 g/mol. Its IUPAC name is 3-[(4-butylnaphthalen-2-yl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-butylnaphthalen-2-yl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
PubChem CID22127116
Molecular FormulaC27H30FNO3
Molecular Weight435.54 g/mol
Exact Mass435.22
IUPAC Name3-[(4-butylnaphthalen-2-yl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESCCCCc1cc(COC2CN(C(=O)O)CCC2c2ccc(F)cc2)cc2ccccc12
InChIInChI=1S/C27H30FNO3/c1-2-3-6-21-15-19(16-22-7-4-5-8-24(21)22)18-32-26-17-29(27(30)31)14-13-25(26)20-9-11-23(28)12-10-20/h4-5,7-12,15-16,25-26H,2-3,6,13-14,17-18H2,1H3,(H,30,31)
InChIKeyLTQIWUWSKVRDGQ-UHFFFAOYSA-N
XLogP6.37
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.54
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-butylnaphthalen-2-yl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The IUPAC name of 3-[(4-butylnaphthalen-2-yl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylic acid (CID 22127116) is 3-[(4-butylnaphthalen-2-yl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[(4-butylnaphthalen-2-yl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 3-[(4-butylnaphthalen-2-yl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylic acid is CCCCc1cc(COC2CN(C(=O)O)CCC2c2ccc(F)cc2)cc2ccccc12.
What is the InChIKey of 3-[(4-butylnaphthalen-2-yl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The InChIKey is LTQIWUWSKVRDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO3/c1-2-3-6-21-15-19(16-22-7-4-5-8-24(21)22)18-32-26-17-29(27(30)31)14-13-25(26)20-9-11-23(28)12-10-20/h4-5,7-12,15-16,25-26H,2-3,6,13-14,17-18H2,1H3,(H,30,31).
What are the key properties of 3-[(4-butylnaphthalen-2-yl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
3-[(4-butylnaphthalen-2-yl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylic acid has a molecular weight of 435.54 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butylnaphthalen-2-yl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 22127116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).