1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-methoxyphenyl]methyl]piperidin-4-yl]-2-oxopyridine-4-carboxylic acid

C28H29FN2O4 — CID 118037510

IUPAC1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-methoxyphenyl]methyl]piperidin-4-yl]-2-oxopyridine-4-carboxylic acid
SMILESCOc1cc(-c2ccc(F)cc2)c(C2CC2)cc1CN1CCC(n2ccc(C(=O)O)cc2=O)CC1
InChIInChI=1S/C28H29FN2O4/c1-35-26-16-25(19-4-6-22(29)7-5-19)24(18-2-3-18)14-21(26)17-30-11-9-23(10-12-30)31-13-8-20(28(33)34)15-27(31)32/h4-8,13-16,18,23H,2-3,9-12,17H2,1H3,(H,33,34)
InChIKeyRIKLRQPVTSNLIA-UHFFFAOYSA-N
MW476.55 g/mol
LogP5.08
Rot. Bonds7

About 1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-methoxyphenyl]methyl]piperidin-4-yl]-2-oxopyridine-4-carboxylic acid

1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-methoxyphenyl]methyl]piperidin-4-yl]-2-oxopyridine-4-carboxylic acid (PubChem CID 118037510) has the molecular formula C28H29FN2O4 and a molecular weight of 476.55 g/mol. Its IUPAC name is 1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-methoxyphenyl]methyl]piperidin-4-yl]-2-oxopyridine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-methoxyphenyl]methyl]piperidin-4-yl]-2-oxopyridine-4-carboxylic acid
PubChem CID118037510
Molecular FormulaC28H29FN2O4
Molecular Weight476.55 g/mol
Exact Mass476.21
IUPAC Name1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-methoxyphenyl]methyl]piperidin-4-yl]-2-oxopyridine-4-carboxylic acid
SMILESCOc1cc(-c2ccc(F)cc2)c(C2CC2)cc1CN1CCC(n2ccc(C(=O)O)cc2=O)CC1
InChIInChI=1S/C28H29FN2O4/c1-35-26-16-25(19-4-6-22(29)7-5-19)24(18-2-3-18)14-21(26)17-30-11-9-23(10-12-30)31-13-8-20(28(33)34)15-27(31)32/h4-8,13-16,18,23H,2-3,9-12,17H2,1H3,(H,33,34)
InChIKeyRIKLRQPVTSNLIA-UHFFFAOYSA-N
XLogP5.08
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-methoxyphenyl]methyl]piperidin-4-yl]-2-oxopyridine-4-carboxylic acid?
The IUPAC name of 1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-methoxyphenyl]methyl]piperidin-4-yl]-2-oxopyridine-4-carboxylic acid (CID 118037510) is 1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-methoxyphenyl]methyl]piperidin-4-yl]-2-oxopyridine-4-carboxylic acid.
What is the SMILES notation for 1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-methoxyphenyl]methyl]piperidin-4-yl]-2-oxopyridine-4-carboxylic acid?
The canonical SMILES for 1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-methoxyphenyl]methyl]piperidin-4-yl]-2-oxopyridine-4-carboxylic acid is COc1cc(-c2ccc(F)cc2)c(C2CC2)cc1CN1CCC(n2ccc(C(=O)O)cc2=O)CC1.
What is the InChIKey of 1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-methoxyphenyl]methyl]piperidin-4-yl]-2-oxopyridine-4-carboxylic acid?
The InChIKey is RIKLRQPVTSNLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O4/c1-35-26-16-25(19-4-6-22(29)7-5-19)24(18-2-3-18)14-21(26)17-30-11-9-23(10-12-30)31-13-8-20(28(33)34)15-27(31)32/h4-8,13-16,18,23H,2-3,9-12,17H2,1H3,(H,33,34).
What are the key properties of 1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-methoxyphenyl]methyl]piperidin-4-yl]-2-oxopyridine-4-carboxylic acid?
1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-methoxyphenyl]methyl]piperidin-4-yl]-2-oxopyridine-4-carboxylic acid has a molecular weight of 476.55 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-methoxyphenyl]methyl]piperidin-4-yl]-2-oxopyridine-4-carboxylic acid is sourced from PubChem (CID 118037510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).