N-[1-(3-cyanophenyl)-2-(3-fluoropyrrolidin-1-yl)ethyl]-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide

C23H23FN4O3 — CID 78161925

IUPACN-[1-(3-cyanophenyl)-2-(3-fluoropyrrolidin-1-yl)ethyl]-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide
SMILESCN(C(=O)Cc1ccc2oc(=O)[nH]c2c1)C(CN1CCC(F)C1)c1cccc(C#N)c1
InChIInChI=1S/C23H23FN4O3/c1-27(22(29)11-15-5-6-21-19(10-15)26-23(30)31-21)20(14-28-8-7-18(24)13-28)17-4-2-3-16(9-17)12-25/h2-6,9-10,18,20H,7-8,11,13-14H2,1H3,(H,26,30)
InChIKeySMOYQOHXINSXNZ-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.78
Rot. Bonds6

About N-[1-(3-cyanophenyl)-2-(3-fluoropyrrolidin-1-yl)ethyl]-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide

N-[1-(3-cyanophenyl)-2-(3-fluoropyrrolidin-1-yl)ethyl]-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide (PubChem CID 78161925) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is N-[1-(3-cyanophenyl)-2-(3-fluoropyrrolidin-1-yl)ethyl]-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[1-(3-cyanophenyl)-2-(3-fluoropyrrolidin-1-yl)ethyl]-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide
PubChem CID78161925
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC NameN-[1-(3-cyanophenyl)-2-(3-fluoropyrrolidin-1-yl)ethyl]-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide
SMILESCN(C(=O)Cc1ccc2oc(=O)[nH]c2c1)C(CN1CCC(F)C1)c1cccc(C#N)c1
InChIInChI=1S/C23H23FN4O3/c1-27(22(29)11-15-5-6-21-19(10-15)26-23(30)31-21)20(14-28-8-7-18(24)13-28)17-4-2-3-16(9-17)12-25/h2-6,9-10,18,20H,7-8,11,13-14H2,1H3,(H,26,30)
InChIKeySMOYQOHXINSXNZ-UHFFFAOYSA-N
XLogP2.78
TPSA93.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-cyanophenyl)-2-(3-fluoropyrrolidin-1-yl)ethyl]-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide?
The IUPAC name of N-[1-(3-cyanophenyl)-2-(3-fluoropyrrolidin-1-yl)ethyl]-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide (CID 78161925) is N-[1-(3-cyanophenyl)-2-(3-fluoropyrrolidin-1-yl)ethyl]-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide.
What is the SMILES notation for N-[1-(3-cyanophenyl)-2-(3-fluoropyrrolidin-1-yl)ethyl]-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide?
The canonical SMILES for N-[1-(3-cyanophenyl)-2-(3-fluoropyrrolidin-1-yl)ethyl]-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide is CN(C(=O)Cc1ccc2oc(=O)[nH]c2c1)C(CN1CCC(F)C1)c1cccc(C#N)c1.
What is the InChIKey of N-[1-(3-cyanophenyl)-2-(3-fluoropyrrolidin-1-yl)ethyl]-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide?
The InChIKey is SMOYQOHXINSXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-27(22(29)11-15-5-6-21-19(10-15)26-23(30)31-21)20(14-28-8-7-18(24)13-28)17-4-2-3-16(9-17)12-25/h2-6,9-10,18,20H,7-8,11,13-14H2,1H3,(H,26,30).
What are the key properties of N-[1-(3-cyanophenyl)-2-(3-fluoropyrrolidin-1-yl)ethyl]-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide?
N-[1-(3-cyanophenyl)-2-(3-fluoropyrrolidin-1-yl)ethyl]-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide has a molecular weight of 422.46 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-cyanophenyl)-2-(3-fluoropyrrolidin-1-yl)ethyl]-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide is sourced from PubChem (CID 78161925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).