1-[6-[3,5-difluoro-2-[[4-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid

C33H39F2N3O4 — CID 118960920

IUPAC1-[6-[3,5-difluoro-2-[[4-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCOCCN1CCC(c2ccc(COc3c(F)cc(F)cc3-c3cccc(N4CCC(C(=O)O)CC4)n3)c(C)c2)CC1
InChIInChI=1S/C33H39F2N3O4/c1-22-18-25(23-8-12-37(13-9-23)16-17-41-2)6-7-26(22)21-42-32-28(19-27(34)20-29(32)35)30-4-3-5-31(36-30)38-14-10-24(11-15-38)33(39)40/h3-7,18-20,23-24H,8-17,21H2,1-2H3,(H,39,40)
InChIKeyKDBQZJYEYCXQMR-UHFFFAOYSA-N
MW579.69 g/mol
LogP6.04
Rot. Bonds10

About 1-[6-[3,5-difluoro-2-[[4-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[6-[3,5-difluoro-2-[[4-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 118960920) has the molecular formula C33H39F2N3O4 and a molecular weight of 579.69 g/mol. Its IUPAC name is 1-[6-[3,5-difluoro-2-[[4-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3,5-difluoro-2-[[4-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID118960920
Molecular FormulaC33H39F2N3O4
Molecular Weight579.69 g/mol
Exact Mass579.29
IUPAC Name1-[6-[3,5-difluoro-2-[[4-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCOCCN1CCC(c2ccc(COc3c(F)cc(F)cc3-c3cccc(N4CCC(C(=O)O)CC4)n3)c(C)c2)CC1
InChIInChI=1S/C33H39F2N3O4/c1-22-18-25(23-8-12-37(13-9-23)16-17-41-2)6-7-26(22)21-42-32-28(19-27(34)20-29(32)35)30-4-3-5-31(36-30)38-14-10-24(11-15-38)33(39)40/h3-7,18-20,23-24H,8-17,21H2,1-2H3,(H,39,40)
InChIKeyKDBQZJYEYCXQMR-UHFFFAOYSA-N
XLogP6.04
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.69
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3,5-difluoro-2-[[4-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[3,5-difluoro-2-[[4-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 118960920) is 1-[6-[3,5-difluoro-2-[[4-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[3,5-difluoro-2-[[4-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[3,5-difluoro-2-[[4-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is COCCN1CCC(c2ccc(COc3c(F)cc(F)cc3-c3cccc(N4CCC(C(=O)O)CC4)n3)c(C)c2)CC1.
What is the InChIKey of 1-[6-[3,5-difluoro-2-[[4-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is KDBQZJYEYCXQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F2N3O4/c1-22-18-25(23-8-12-37(13-9-23)16-17-41-2)6-7-26(22)21-42-32-28(19-27(34)20-29(32)35)30-4-3-5-31(36-30)38-14-10-24(11-15-38)33(39)40/h3-7,18-20,23-24H,8-17,21H2,1-2H3,(H,39,40).
What are the key properties of 1-[6-[3,5-difluoro-2-[[4-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[6-[3,5-difluoro-2-[[4-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 579.69 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3,5-difluoro-2-[[4-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118960920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).