2-[5-[6-[2-(3-chlorophenyl)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid

C28H31ClFN3O3 — CID 135216731

IUPAC2-[5-[6-[2-(3-chlorophenyl)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid
SMILESCc1ncc(-c2cnc(OCCc3cccc(Cl)c3)c(F)c2)c(N2CCC(C)(C)CC2)c1CC(=O)O
InChIInChI=1S/C28H31ClFN3O3/c1-18-22(15-25(34)35)26(33-10-8-28(2,3)9-11-33)23(17-31-18)20-14-24(30)27(32-16-20)36-12-7-19-5-4-6-21(29)13-19/h4-6,13-14,16-17H,7-12,15H2,1-3H3,(H,34,35)
InChIKeyNZWMCXKKLZVXMF-UHFFFAOYSA-N
MW512.03 g/mol
LogP6.12
Rot. Bonds8

About 2-[5-[6-[2-(3-chlorophenyl)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid

2-[5-[6-[2-(3-chlorophenyl)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid (PubChem CID 135216731) has the molecular formula C28H31ClFN3O3 and a molecular weight of 512.03 g/mol. Its IUPAC name is 2-[5-[6-[2-(3-chlorophenyl)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[6-[2-(3-chlorophenyl)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid
PubChem CID135216731
Molecular FormulaC28H31ClFN3O3
Molecular Weight512.03 g/mol
Exact Mass511.20
IUPAC Name2-[5-[6-[2-(3-chlorophenyl)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid
SMILESCc1ncc(-c2cnc(OCCc3cccc(Cl)c3)c(F)c2)c(N2CCC(C)(C)CC2)c1CC(=O)O
InChIInChI=1S/C28H31ClFN3O3/c1-18-22(15-25(34)35)26(33-10-8-28(2,3)9-11-33)23(17-31-18)20-14-24(30)27(32-16-20)36-12-7-19-5-4-6-21(29)13-19/h4-6,13-14,16-17H,7-12,15H2,1-3H3,(H,34,35)
InChIKeyNZWMCXKKLZVXMF-UHFFFAOYSA-N
XLogP6.12
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.03
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-[2-(3-chlorophenyl)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[6-[2-(3-chlorophenyl)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid (CID 135216731) is 2-[5-[6-[2-(3-chlorophenyl)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[6-[2-(3-chlorophenyl)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[6-[2-(3-chlorophenyl)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid is Cc1ncc(-c2cnc(OCCc3cccc(Cl)c3)c(F)c2)c(N2CCC(C)(C)CC2)c1CC(=O)O.
What is the InChIKey of 2-[5-[6-[2-(3-chlorophenyl)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid?
The InChIKey is NZWMCXKKLZVXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN3O3/c1-18-22(15-25(34)35)26(33-10-8-28(2,3)9-11-33)23(17-31-18)20-14-24(30)27(32-16-20)36-12-7-19-5-4-6-21(29)13-19/h4-6,13-14,16-17H,7-12,15H2,1-3H3,(H,34,35).
What are the key properties of 2-[5-[6-[2-(3-chlorophenyl)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid?
2-[5-[6-[2-(3-chlorophenyl)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid has a molecular weight of 512.03 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[6-[2-(3-chlorophenyl)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid is sourced from PubChem (CID 135216731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).