N-[2-(benzylamino)-2-oxoethyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide

C28H27FN6O2 — CID 1143706

IUPACN-[2-(benzylamino)-2-oxoethyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
SMILESO=C(CN(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc2c1CCCC2)NCc1ccccc1
InChIInChI=1S/C28H27FN6O2/c29-24-15-7-6-14-23(24)28-31-33-35(32-28)19-27(37)34(18-26(36)30-17-20-9-2-1-3-10-20)25-16-8-12-21-11-4-5-13-22(21)25/h1-3,6-10,12,14-16H,4-5,11,13,17-19H2,(H,30,36)
InChIKeyXRDAYMKOYLVYFR-UHFFFAOYSA-N
MW498.56 g/mol
LogP3.71
Rot. Bonds8

About N-[2-(benzylamino)-2-oxoethyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide

N-[2-(benzylamino)-2-oxoethyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide (PubChem CID 1143706) has the molecular formula C28H27FN6O2 and a molecular weight of 498.56 g/mol. Its IUPAC name is N-[2-(benzylamino)-2-oxoethyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-2-oxoethyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
PubChem CID1143706
Molecular FormulaC28H27FN6O2
Molecular Weight498.56 g/mol
Exact Mass498.22
IUPAC NameN-[2-(benzylamino)-2-oxoethyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
SMILESO=C(CN(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc2c1CCCC2)NCc1ccccc1
InChIInChI=1S/C28H27FN6O2/c29-24-15-7-6-14-23(24)28-31-33-35(32-28)19-27(37)34(18-26(36)30-17-20-9-2-1-3-10-20)25-16-8-12-21-11-4-5-13-22(21)25/h1-3,6-10,12,14-16H,4-5,11,13,17-19H2,(H,30,36)
InChIKeyXRDAYMKOYLVYFR-UHFFFAOYSA-N
XLogP3.71
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylamino)-2-oxoethyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide?
The IUPAC name of N-[2-(benzylamino)-2-oxoethyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide (CID 1143706) is N-[2-(benzylamino)-2-oxoethyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide.
What is the SMILES notation for N-[2-(benzylamino)-2-oxoethyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide?
The canonical SMILES for N-[2-(benzylamino)-2-oxoethyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide is O=C(CN(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc2c1CCCC2)NCc1ccccc1.
What is the InChIKey of N-[2-(benzylamino)-2-oxoethyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide?
The InChIKey is XRDAYMKOYLVYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O2/c29-24-15-7-6-14-23(24)28-31-33-35(32-28)19-27(37)34(18-26(36)30-17-20-9-2-1-3-10-20)25-16-8-12-21-11-4-5-13-22(21)25/h1-3,6-10,12,14-16H,4-5,11,13,17-19H2,(H,30,36).
What are the key properties of N-[2-(benzylamino)-2-oxoethyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide?
N-[2-(benzylamino)-2-oxoethyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide has a molecular weight of 498.56 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)-2-oxoethyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide is sourced from PubChem (CID 1143706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).