2-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenoxy]pyridine-3-carboxylic acid

C27H27ClFN3O5 — CID 10301920

IUPAC2-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenoxy]pyridine-3-carboxylic acid
SMILESCC1CN(C(=O)COc2ccc(Cl)cc2Oc2ncccc2C(=O)O)C(C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C27H27ClFN3O5/c1-17-14-32(18(2)13-31(17)15-19-5-8-21(29)9-6-19)25(33)16-36-23-10-7-20(28)12-24(23)37-26-22(27(34)35)4-3-11-30-26/h3-12,17-18H,13-16H2,1-2H3,(H,34,35)
InChIKeyKPBYHESUVMZIJH-UHFFFAOYSA-N
MW527.98 g/mol
LogP4.86
Rot. Bonds8

About 2-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenoxy]pyridine-3-carboxylic acid

2-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenoxy]pyridine-3-carboxylic acid (PubChem CID 10301920) has the molecular formula C27H27ClFN3O5 and a molecular weight of 527.98 g/mol. Its IUPAC name is 2-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenoxy]pyridine-3-carboxylic acid
PubChem CID10301920
Molecular FormulaC27H27ClFN3O5
Molecular Weight527.98 g/mol
Exact Mass527.16
IUPAC Name2-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenoxy]pyridine-3-carboxylic acid
SMILESCC1CN(C(=O)COc2ccc(Cl)cc2Oc2ncccc2C(=O)O)C(C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C27H27ClFN3O5/c1-17-14-32(18(2)13-31(17)15-19-5-8-21(29)9-6-19)25(33)16-36-23-10-7-20(28)12-24(23)37-26-22(27(34)35)4-3-11-30-26/h3-12,17-18H,13-16H2,1-2H3,(H,34,35)
InChIKeyKPBYHESUVMZIJH-UHFFFAOYSA-N
XLogP4.86
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.98
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenoxy]pyridine-3-carboxylic acid?
The IUPAC name of 2-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenoxy]pyridine-3-carboxylic acid (CID 10301920) is 2-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenoxy]pyridine-3-carboxylic acid is CC1CN(C(=O)COc2ccc(Cl)cc2Oc2ncccc2C(=O)O)C(C)CN1Cc1ccc(F)cc1.
What is the InChIKey of 2-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenoxy]pyridine-3-carboxylic acid?
The InChIKey is KPBYHESUVMZIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN3O5/c1-17-14-32(18(2)13-31(17)15-19-5-8-21(29)9-6-19)25(33)16-36-23-10-7-20(28)12-24(23)37-26-22(27(34)35)4-3-11-30-26/h3-12,17-18H,13-16H2,1-2H3,(H,34,35).
What are the key properties of 2-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenoxy]pyridine-3-carboxylic acid?
2-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenoxy]pyridine-3-carboxylic acid has a molecular weight of 527.98 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 10301920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).