N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(2-fluorophenyl)-3-phenylpropanamide

C21H23FN4O — CID 72916152

IUPACN-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(2-fluorophenyl)-3-phenylpropanamide
SMILESCc1nc(C)n(CCNC(=O)CC(c2ccccc2)c2ccccc2F)n1
InChIInChI=1S/C21H23FN4O/c1-15-24-16(2)26(25-15)13-12-23-21(27)14-19(17-8-4-3-5-9-17)18-10-6-7-11-20(18)22/h3-11,19H,12-14H2,1-2H3,(H,23,27)
InChIKeyMMHSOPKNFPJALE-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.37
Rot. Bonds7

About N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(2-fluorophenyl)-3-phenylpropanamide

N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(2-fluorophenyl)-3-phenylpropanamide (PubChem CID 72916152) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(2-fluorophenyl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(2-fluorophenyl)-3-phenylpropanamide
PubChem CID72916152
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC NameN-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(2-fluorophenyl)-3-phenylpropanamide
SMILESCc1nc(C)n(CCNC(=O)CC(c2ccccc2)c2ccccc2F)n1
InChIInChI=1S/C21H23FN4O/c1-15-24-16(2)26(25-15)13-12-23-21(27)14-19(17-8-4-3-5-9-17)18-10-6-7-11-20(18)22/h3-11,19H,12-14H2,1-2H3,(H,23,27)
InChIKeyMMHSOPKNFPJALE-UHFFFAOYSA-N
XLogP3.37
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(2-fluorophenyl)-3-phenylpropanamide?
The IUPAC name of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(2-fluorophenyl)-3-phenylpropanamide (CID 72916152) is N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(2-fluorophenyl)-3-phenylpropanamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(2-fluorophenyl)-3-phenylpropanamide?
The canonical SMILES for N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(2-fluorophenyl)-3-phenylpropanamide is Cc1nc(C)n(CCNC(=O)CC(c2ccccc2)c2ccccc2F)n1.
What is the InChIKey of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(2-fluorophenyl)-3-phenylpropanamide?
The InChIKey is MMHSOPKNFPJALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O/c1-15-24-16(2)26(25-15)13-12-23-21(27)14-19(17-8-4-3-5-9-17)18-10-6-7-11-20(18)22/h3-11,19H,12-14H2,1-2H3,(H,23,27).
What are the key properties of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(2-fluorophenyl)-3-phenylpropanamide?
N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(2-fluorophenyl)-3-phenylpropanamide has a molecular weight of 366.44 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(2-fluorophenyl)-3-phenylpropanamide is sourced from PubChem (CID 72916152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).