1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid

C32H37FN2O4 — CID 118037888

IUPAC1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid
SMILESCCc1c(C(=O)O)ccn(C2CCN(Cc3cc(C4CC4)c(-c4ccc(F)cc4)cc3OC(C)C)CC2)c1=O
InChIInChI=1S/C32H37FN2O4/c1-4-26-27(32(37)38)13-16-35(31(26)36)25-11-14-34(15-12-25)19-23-17-28(21-5-6-21)29(18-30(23)39-20(2)3)22-7-9-24(33)10-8-22/h7-10,13,16-18,20-21,25H,4-6,11-12,14-15,19H2,1-3H3,(H,37,38)
InChIKeyIZDQKDLUPXTSKM-UHFFFAOYSA-N
MW532.66 g/mol
LogP6.42
Rot. Bonds9

About 1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid

1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid (PubChem CID 118037888) has the molecular formula C32H37FN2O4 and a molecular weight of 532.66 g/mol. Its IUPAC name is 1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid
PubChem CID118037888
Molecular FormulaC32H37FN2O4
Molecular Weight532.66 g/mol
Exact Mass532.27
IUPAC Name1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid
SMILESCCc1c(C(=O)O)ccn(C2CCN(Cc3cc(C4CC4)c(-c4ccc(F)cc4)cc3OC(C)C)CC2)c1=O
InChIInChI=1S/C32H37FN2O4/c1-4-26-27(32(37)38)13-16-35(31(26)36)25-11-14-34(15-12-25)19-23-17-28(21-5-6-21)29(18-30(23)39-20(2)3)22-7-9-24(33)10-8-22/h7-10,13,16-18,20-21,25H,4-6,11-12,14-15,19H2,1-3H3,(H,37,38)
InChIKeyIZDQKDLUPXTSKM-UHFFFAOYSA-N
XLogP6.42
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.66
LogP ≤ 56.42
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-propan-2-yloxyphenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid?
The IUPAC name of 1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid (CID 118037888) is 1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid.
What is the SMILES notation for 1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid?
The canonical SMILES for 1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid is CCc1c(C(=O)O)ccn(C2CCN(Cc3cc(C4CC4)c(-c4ccc(F)cc4)cc3OC(C)C)CC2)c1=O.
What is the InChIKey of 1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid?
The InChIKey is IZDQKDLUPXTSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN2O4/c1-4-26-27(32(37)38)13-16-35(31(26)36)25-11-14-34(15-12-25)19-23-17-28(21-5-6-21)29(18-30(23)39-20(2)3)22-7-9-24(33)10-8-22/h7-10,13,16-18,20-21,25H,4-6,11-12,14-15,19H2,1-3H3,(H,37,38).
What are the key properties of 1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid?
1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid has a molecular weight of 532.66 g/mol, XLogP of 6.42, 9 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-propan-2-yloxyphenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid is sourced from PubChem (CID 118037888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).