2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-2-methyl-3-pyridinyl]acetic acid

C27H31FN4O3 — CID 135216211

IUPAC2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-2-methyl-3-pyridinyl]acetic acid
SMILESCc1ncc(-c2ncc(OCCc3ccc(F)cc3)cn2)c(N2CCC(C)(C)CC2)c1CC(=O)O
InChIInChI=1S/C27H31FN4O3/c1-18-22(14-24(33)34)25(32-11-9-27(2,3)10-12-32)23(17-29-18)26-30-15-21(16-31-26)35-13-8-19-4-6-20(28)7-5-19/h4-7,15-17H,8-14H2,1-3H3,(H,33,34)
InChIKeyDNNCAYBRDJHTJO-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.86
Rot. Bonds8

About 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-2-methyl-3-pyridinyl]acetic acid

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-2-methyl-3-pyridinyl]acetic acid (PubChem CID 135216211) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-2-methyl-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-2-methyl-3-pyridinyl]acetic acid
PubChem CID135216211
Molecular FormulaC27H31FN4O3
Molecular Weight478.57 g/mol
Exact Mass478.24
IUPAC Name2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-2-methyl-3-pyridinyl]acetic acid
SMILESCc1ncc(-c2ncc(OCCc3ccc(F)cc3)cn2)c(N2CCC(C)(C)CC2)c1CC(=O)O
InChIInChI=1S/C27H31FN4O3/c1-18-22(14-24(33)34)25(32-11-9-27(2,3)10-12-32)23(17-29-18)26-30-15-21(16-31-26)35-13-8-19-4-6-20(28)7-5-19/h4-7,15-17H,8-14H2,1-3H3,(H,33,34)
InChIKeyDNNCAYBRDJHTJO-UHFFFAOYSA-N
XLogP4.86
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
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-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-2-methyl-3-pyridinyl]acetic acid?
The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-2-methyl-3-pyridinyl]acetic acid (CID 135216211) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-2-methyl-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-2-methyl-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-2-methyl-3-pyridinyl]acetic acid is Cc1ncc(-c2ncc(OCCc3ccc(F)cc3)cn2)c(N2CCC(C)(C)CC2)c1CC(=O)O.
What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-2-methyl-3-pyridinyl]acetic acid?
The InChIKey is DNNCAYBRDJHTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3/c1-18-22(14-24(33)34)25(32-11-9-27(2,3)10-12-32)23(17-29-18)26-30-15-21(16-31-26)35-13-8-19-4-6-20(28)7-5-19/h4-7,15-17H,8-14H2,1-3H3,(H,33,34).
What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-2-methyl-3-pyridinyl]acetic acid?
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-2-methyl-3-pyridinyl]acetic acid has a molecular weight of 478.57 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-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-2-methyl-3-pyridinyl]acetic acid is sourced from PubChem (CID 135216211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).