2-[4-[[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxymethyl]phenyl]benzoic acid

C30H32FNO5 — CID 54254125

IUPAC2-[4-[[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxymethyl]phenyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)cc2)C(OCc2ccc(-c3ccccc3C(=O)O)cc2)C1
InChIInChI=1S/C30H32FNO5/c1-30(2,3)37-29(35)32-17-16-25(22-12-14-23(31)15-13-22)27(18-32)36-19-20-8-10-21(11-9-20)24-6-4-5-7-26(24)28(33)34/h4-15,25,27H,16-19H2,1-3H3,(H,33,34)
InChIKeyQYUXZIQKHDJLIM-UHFFFAOYSA-N
MW505.59 g/mol
LogP6.50
Rot. Bonds6

About 2-[4-[[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxymethyl]phenyl]benzoic acid

2-[4-[[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxymethyl]phenyl]benzoic acid (PubChem CID 54254125) has the molecular formula C30H32FNO5 and a molecular weight of 505.59 g/mol. Its IUPAC name is 2-[4-[[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxymethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxymethyl]phenyl]benzoic acid
PubChem CID54254125
Molecular FormulaC30H32FNO5
Molecular Weight505.59 g/mol
Exact Mass505.23
IUPAC Name2-[4-[[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxymethyl]phenyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)cc2)C(OCc2ccc(-c3ccccc3C(=O)O)cc2)C1
InChIInChI=1S/C30H32FNO5/c1-30(2,3)37-29(35)32-17-16-25(22-12-14-23(31)15-13-22)27(18-32)36-19-20-8-10-21(11-9-20)24-6-4-5-7-26(24)28(33)34/h4-15,25,27H,16-19H2,1-3H3,(H,33,34)
InChIKeyQYUXZIQKHDJLIM-UHFFFAOYSA-N
XLogP6.50
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxymethyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxymethyl]phenyl]benzoic acid (CID 54254125) is 2-[4-[[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxymethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxymethyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxymethyl]phenyl]benzoic acid is CC(C)(C)OC(=O)N1CCC(c2ccc(F)cc2)C(OCc2ccc(-c3ccccc3C(=O)O)cc2)C1.
What is the InChIKey of 2-[4-[[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxymethyl]phenyl]benzoic acid?
The InChIKey is QYUXZIQKHDJLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FNO5/c1-30(2,3)37-29(35)32-17-16-25(22-12-14-23(31)15-13-22)27(18-32)36-19-20-8-10-21(11-9-20)24-6-4-5-7-26(24)28(33)34/h4-15,25,27H,16-19H2,1-3H3,(H,33,34).
What are the key properties of 2-[4-[[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxymethyl]phenyl]benzoic acid?
2-[4-[[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxymethyl]phenyl]benzoic acid has a molecular weight of 505.59 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxymethyl]phenyl]benzoic acid is sourced from PubChem (CID 54254125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).