2-methoxy-N-[1-[2-(2-methylphenyl)acetyl]-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]acetamide

C24H27N5O3 — CID 171148909

IUPAC2-methoxy-N-[1-[2-(2-methylphenyl)acetyl]-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]acetamide
SMILESCOCC(=O)NC1CN(C(=O)Cc2ccccc2C)CC1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C24H27N5O3/c1-16-8-6-7-11-18(16)12-22(31)29-13-19(20(14-29)25-21(30)15-32-2)24-26-23(27-28-24)17-9-4-3-5-10-17/h3-11,19-20H,12-15H2,1-2H3,(H,25,30)(H,26,27,28)
InChIKeyCXCSFQOSALHXMR-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.08
Rot. Bonds7

About 2-methoxy-N-[1-[2-(2-methylphenyl)acetyl]-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]acetamide

2-methoxy-N-[1-[2-(2-methylphenyl)acetyl]-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]acetamide (PubChem CID 171148909) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-methoxy-N-[1-[2-(2-methylphenyl)acetyl]-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-methoxy-N-[1-[2-(2-methylphenyl)acetyl]-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]acetamide
PubChem CID171148909
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name2-methoxy-N-[1-[2-(2-methylphenyl)acetyl]-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]acetamide
SMILESCOCC(=O)NC1CN(C(=O)Cc2ccccc2C)CC1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C24H27N5O3/c1-16-8-6-7-11-18(16)12-22(31)29-13-19(20(14-29)25-21(30)15-32-2)24-26-23(27-28-24)17-9-4-3-5-10-17/h3-11,19-20H,12-15H2,1-2H3,(H,25,30)(H,26,27,28)
InChIKeyCXCSFQOSALHXMR-UHFFFAOYSA-N
XLogP2.08
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[1-[2-(2-methylphenyl)acetyl]-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-methoxy-N-[1-[2-(2-methylphenyl)acetyl]-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]acetamide (CID 171148909) is 2-methoxy-N-[1-[2-(2-methylphenyl)acetyl]-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-methoxy-N-[1-[2-(2-methylphenyl)acetyl]-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-methoxy-N-[1-[2-(2-methylphenyl)acetyl]-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]acetamide is COCC(=O)NC1CN(C(=O)Cc2ccccc2C)CC1c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of 2-methoxy-N-[1-[2-(2-methylphenyl)acetyl]-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]acetamide?
The InChIKey is CXCSFQOSALHXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-16-8-6-7-11-18(16)12-22(31)29-13-19(20(14-29)25-21(30)15-32-2)24-26-23(27-28-24)17-9-4-3-5-10-17/h3-11,19-20H,12-15H2,1-2H3,(H,25,30)(H,26,27,28).
What are the key properties of 2-methoxy-N-[1-[2-(2-methylphenyl)acetyl]-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]acetamide?
2-methoxy-N-[1-[2-(2-methylphenyl)acetyl]-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]acetamide has a molecular weight of 433.51 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[1-[2-(2-methylphenyl)acetyl]-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 171148909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).