2-[(3R)-1-[6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetic acid

C25H29F3N6O3 — CID 162730068

IUPAC2-[(3R)-1-[6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCCc1ccc(=O)n(Cc2c(-c3ccc(N4CCC[C@H](CC(=O)O)C4)c(C(F)(F)F)n3)nnn2C)c1
InChIInChI=1S/C25H29F3N6O3/c1-3-5-16-7-10-21(35)34(13-16)15-20-23(30-31-32(20)2)18-8-9-19(24(29-18)25(26,27)28)33-11-4-6-17(14-33)12-22(36)37/h7-10,13,17H,3-6,11-12,14-15H2,1-2H3,(H,36,37)/t17-/m1/s1
InChIKeyGVMDAQIECXITQW-QGZVFWFLSA-N
MW518.54 g/mol
LogP3.75
Rot. Bonds8

About 2-[(3R)-1-[6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetic acid

2-[(3R)-1-[6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 162730068) has the molecular formula C25H29F3N6O3 and a molecular weight of 518.54 g/mol. Its IUPAC name is 2-[(3R)-1-[6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-1-[6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID162730068
Molecular FormulaC25H29F3N6O3
Molecular Weight518.54 g/mol
Exact Mass518.23
IUPAC Name2-[(3R)-1-[6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCCc1ccc(=O)n(Cc2c(-c3ccc(N4CCC[C@H](CC(=O)O)C4)c(C(F)(F)F)n3)nnn2C)c1
InChIInChI=1S/C25H29F3N6O3/c1-3-5-16-7-10-21(35)34(13-16)15-20-23(30-31-32(20)2)18-8-9-19(24(29-18)25(26,27)28)33-11-4-6-17(14-33)12-22(36)37/h7-10,13,17H,3-6,11-12,14-15H2,1-2H3,(H,36,37)/t17-/m1/s1
InChIKeyGVMDAQIECXITQW-QGZVFWFLSA-N
XLogP3.75
TPSA106.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-1-[6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetic acid (CID 162730068) is 2-[(3R)-1-[6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-1-[6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-1-[6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetic acid is CCCc1ccc(=O)n(Cc2c(-c3ccc(N4CCC[C@H](CC(=O)O)C4)c(C(F)(F)F)n3)nnn2C)c1.
What is the InChIKey of 2-[(3R)-1-[6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is GVMDAQIECXITQW-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H29F3N6O3/c1-3-5-16-7-10-21(35)34(13-16)15-20-23(30-31-32(20)2)18-8-9-19(24(29-18)25(26,27)28)33-11-4-6-17(14-33)12-22(36)37/h7-10,13,17H,3-6,11-12,14-15H2,1-2H3,(H,36,37)/t17-/m1/s1.
What are the key properties of 2-[(3R)-1-[6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3R)-1-[6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 518.54 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 162730068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).