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

C22H25FN4O — CID 72837955

IUPACN-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(2-fluorophenyl)-3-phenylpropanamide
SMILESCc1nc(C)n(CCCNC(=O)CC(c2ccccc2)c2ccccc2F)n1
InChIInChI=1S/C22H25FN4O/c1-16-25-17(2)27(26-16)14-8-13-24-22(28)15-20(18-9-4-3-5-10-18)19-11-6-7-12-21(19)23/h3-7,9-12,20H,8,13-15H2,1-2H3,(H,24,28)
InChIKeyFTDOTMRYKPZWJH-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.76
Rot. Bonds8

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

N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(2-fluorophenyl)-3-phenylpropanamide (PubChem CID 72837955) has the molecular formula C22H25FN4O and a molecular weight of 380.47 g/mol. Its IUPAC name is N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(2-fluorophenyl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(2-fluorophenyl)-3-phenylpropanamide
PubChem CID72837955
Molecular FormulaC22H25FN4O
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC NameN-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(2-fluorophenyl)-3-phenylpropanamide
SMILESCc1nc(C)n(CCCNC(=O)CC(c2ccccc2)c2ccccc2F)n1
InChIInChI=1S/C22H25FN4O/c1-16-25-17(2)27(26-16)14-8-13-24-22(28)15-20(18-9-4-3-5-10-18)19-11-6-7-12-21(19)23/h3-7,9-12,20H,8,13-15H2,1-2H3,(H,24,28)
InChIKeyFTDOTMRYKPZWJH-UHFFFAOYSA-N
XLogP3.76
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(2-fluorophenyl)-3-phenylpropanamide?
The IUPAC name of N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(2-fluorophenyl)-3-phenylpropanamide (CID 72837955) is N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(2-fluorophenyl)-3-phenylpropanamide.
What is the SMILES notation for N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(2-fluorophenyl)-3-phenylpropanamide?
The canonical SMILES for N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(2-fluorophenyl)-3-phenylpropanamide is Cc1nc(C)n(CCCNC(=O)CC(c2ccccc2)c2ccccc2F)n1.
What is the InChIKey of N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(2-fluorophenyl)-3-phenylpropanamide?
The InChIKey is FTDOTMRYKPZWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O/c1-16-25-17(2)27(26-16)14-8-13-24-22(28)15-20(18-9-4-3-5-10-18)19-11-6-7-12-21(19)23/h3-7,9-12,20H,8,13-15H2,1-2H3,(H,24,28).
What are the key properties of N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(2-fluorophenyl)-3-phenylpropanamide?
N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(2-fluorophenyl)-3-phenylpropanamide has a molecular weight of 380.47 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(2-fluorophenyl)-3-phenylpropanamide is sourced from PubChem (CID 72837955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).