(3R)-3-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-oxo-6-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid

C21H19F3N6O4 — CID 155272820

IUPAC(3R)-3-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-oxo-6-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid
SMILESCOc1cc(-c2cc3[nH]c(=O)n([C@@H]4CCCN(C(=O)O)C4)c3cc2C(F)(F)F)cn2ncnc12
InChIInChI=1S/C21H19F3N6O4/c1-34-17-5-11(8-29-18(17)25-10-26-29)13-6-15-16(7-14(13)21(22,23)24)30(19(31)27-15)12-3-2-4-28(9-12)20(32)33/h5-8,10,12H,2-4,9H2,1H3,(H,27,31)(H,32,33)/t12-/m1/s1
InChIKeyFDZGGKGMBSVMSX-GFCCVEGCSA-N
MW476.42 g/mol
LogP3.38
Rot. Bonds3

About (3R)-3-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-oxo-6-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid

(3R)-3-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-oxo-6-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 155272820) has the molecular formula C21H19F3N6O4 and a molecular weight of 476.42 g/mol. Its IUPAC name is (3R)-3-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-oxo-6-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-oxo-6-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid
PubChem CID155272820
Molecular FormulaC21H19F3N6O4
Molecular Weight476.42 g/mol
Exact Mass476.14
IUPAC Name(3R)-3-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-oxo-6-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid
SMILESCOc1cc(-c2cc3[nH]c(=O)n([C@@H]4CCCN(C(=O)O)C4)c3cc2C(F)(F)F)cn2ncnc12
InChIInChI=1S/C21H19F3N6O4/c1-34-17-5-11(8-29-18(17)25-10-26-29)13-6-15-16(7-14(13)21(22,23)24)30(19(31)27-15)12-3-2-4-28(9-12)20(32)33/h5-8,10,12H,2-4,9H2,1H3,(H,27,31)(H,32,33)/t12-/m1/s1
InChIKeyFDZGGKGMBSVMSX-GFCCVEGCSA-N
XLogP3.38
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.42
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-oxo-6-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-oxo-6-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-oxo-6-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid (CID 155272820) is (3R)-3-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-oxo-6-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-oxo-6-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-oxo-6-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid is COc1cc(-c2cc3[nH]c(=O)n([C@@H]4CCCN(C(=O)O)C4)c3cc2C(F)(F)F)cn2ncnc12.
What is the InChIKey of (3R)-3-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-oxo-6-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is FDZGGKGMBSVMSX-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19F3N6O4/c1-34-17-5-11(8-29-18(17)25-10-26-29)13-6-15-16(7-14(13)21(22,23)24)30(19(31)27-15)12-3-2-4-28(9-12)20(32)33/h5-8,10,12H,2-4,9H2,1H3,(H,27,31)(H,32,33)/t12-/m1/s1.
What are the key properties of (3R)-3-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-oxo-6-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid?
(3R)-3-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-oxo-6-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 476.42 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-oxo-6-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 155272820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).