2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide

C20H20F3N7O — CID 45250146

IUPAC2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide
SMILESO=C(Cn1nnnc1CN1CCc2ccccc2C1)NC(c1ccccn1)C(F)(F)F
InChIInChI=1S/C20H20F3N7O/c21-20(22,23)19(16-7-3-4-9-24-16)25-18(31)13-30-17(26-27-28-30)12-29-10-8-14-5-1-2-6-15(14)11-29/h1-7,9,19H,8,10-13H2,(H,25,31)
InChIKeyPWNDHRJCQMGGIN-UHFFFAOYSA-N
MW431.42 g/mol
LogP2.05
Rot. Bonds6

About 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide

2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide (PubChem CID 45250146) has the molecular formula C20H20F3N7O and a molecular weight of 431.42 g/mol. Its IUPAC name is 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide
PubChem CID45250146
Molecular FormulaC20H20F3N7O
Molecular Weight431.42 g/mol
Exact Mass431.17
IUPAC Name2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide
SMILESO=C(Cn1nnnc1CN1CCc2ccccc2C1)NC(c1ccccn1)C(F)(F)F
InChIInChI=1S/C20H20F3N7O/c21-20(22,23)19(16-7-3-4-9-24-16)25-18(31)13-30-17(26-27-28-30)12-29-10-8-14-5-1-2-6-15(14)11-29/h1-7,9,19H,8,10-13H2,(H,25,31)
InChIKeyPWNDHRJCQMGGIN-UHFFFAOYSA-N
XLogP2.05
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide?
The IUPAC name of 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide (CID 45250146) is 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide.
What is the SMILES notation for 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide?
The canonical SMILES for 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide is O=C(Cn1nnnc1CN1CCc2ccccc2C1)NC(c1ccccn1)C(F)(F)F.
What is the InChIKey of 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide?
The InChIKey is PWNDHRJCQMGGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N7O/c21-20(22,23)19(16-7-3-4-9-24-16)25-18(31)13-30-17(26-27-28-30)12-29-10-8-14-5-1-2-6-15(14)11-29/h1-7,9,19H,8,10-13H2,(H,25,31).
What are the key properties of 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide?
2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide has a molecular weight of 431.42 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 45250146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).