3-[1-[2-methoxy-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid

C20H21F3N4O5 — CID 134791304

IUPAC3-[1-[2-methoxy-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid
SMILESCOc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(c2nnc3n2C(C(=O)O)CC3)CC1
InChIInChI=1S/C20H21F3N4O5/c1-31-15-10-12(32-20(21,22)23)2-3-13(15)18(28)26-8-6-11(7-9-26)17-25-24-16-5-4-14(19(29)30)27(16)17/h2-3,10-11,14H,4-9H2,1H3,(H,29,30)
InChIKeyJSVYYQDVNAZOJW-UHFFFAOYSA-N
MW454.41 g/mol
LogP2.78
Rot. Bonds5

About 3-[1-[2-methoxy-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid

3-[1-[2-methoxy-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid (PubChem CID 134791304) has the molecular formula C20H21F3N4O5 and a molecular weight of 454.41 g/mol. Its IUPAC name is 3-[1-[2-methoxy-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[1-[2-methoxy-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid
PubChem CID134791304
Molecular FormulaC20H21F3N4O5
Molecular Weight454.41 g/mol
Exact Mass454.15
IUPAC Name3-[1-[2-methoxy-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid
SMILESCOc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(c2nnc3n2C(C(=O)O)CC3)CC1
InChIInChI=1S/C20H21F3N4O5/c1-31-15-10-12(32-20(21,22)23)2-3-13(15)18(28)26-8-6-11(7-9-26)17-25-24-16-5-4-14(19(29)30)27(16)17/h2-3,10-11,14H,4-9H2,1H3,(H,29,30)
InChIKeyJSVYYQDVNAZOJW-UHFFFAOYSA-N
XLogP2.78
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[1-[2-methoxy-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-methoxy-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid?
The IUPAC name of 3-[1-[2-methoxy-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid (CID 134791304) is 3-[1-[2-methoxy-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid.
What is the SMILES notation for 3-[1-[2-methoxy-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid?
The canonical SMILES for 3-[1-[2-methoxy-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid is COc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(c2nnc3n2C(C(=O)O)CC3)CC1.
What is the InChIKey of 3-[1-[2-methoxy-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid?
The InChIKey is JSVYYQDVNAZOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O5/c1-31-15-10-12(32-20(21,22)23)2-3-13(15)18(28)26-8-6-11(7-9-26)17-25-24-16-5-4-14(19(29)30)27(16)17/h2-3,10-11,14H,4-9H2,1H3,(H,29,30).
What are the key properties of 3-[1-[2-methoxy-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid?
3-[1-[2-methoxy-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid has a molecular weight of 454.41 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-methoxy-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid is sourced from PubChem (CID 134791304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).