1-(2,3-dimethylphenyl)-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-5-methyltriazole-4-carboxamide

C24H26FN5O2 — CID 172906677

IUPAC1-(2,3-dimethylphenyl)-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-5-methyltriazole-4-carboxamide
SMILESCc1cccc(-n2nnc(C(=O)NCC3CC(=O)N(Cc4ccc(F)cc4)C3)c2C)c1C
InChIInChI=1S/C24H26FN5O2/c1-15-5-4-6-21(16(15)2)30-17(3)23(27-28-30)24(32)26-12-19-11-22(31)29(14-19)13-18-7-9-20(25)10-8-18/h4-10,19H,11-14H2,1-3H3,(H,26,32)
InChIKeyYPGSUZNYINGTCA-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.11
Rot. Bonds6

About 1-(2,3-dimethylphenyl)-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-5-methyltriazole-4-carboxamide

1-(2,3-dimethylphenyl)-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-5-methyltriazole-4-carboxamide (PubChem CID 172906677) has the molecular formula C24H26FN5O2 and a molecular weight of 435.50 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-5-methyltriazole-4-carboxamide
PubChem CID172906677
Molecular FormulaC24H26FN5O2
Molecular Weight435.50 g/mol
Exact Mass435.21
IUPAC Name1-(2,3-dimethylphenyl)-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-5-methyltriazole-4-carboxamide
SMILESCc1cccc(-n2nnc(C(=O)NCC3CC(=O)N(Cc4ccc(F)cc4)C3)c2C)c1C
InChIInChI=1S/C24H26FN5O2/c1-15-5-4-6-21(16(15)2)30-17(3)23(27-28-30)24(32)26-12-19-11-22(31)29(14-19)13-18-7-9-20(25)10-8-18/h4-10,19H,11-14H2,1-3H3,(H,26,32)
InChIKeyYPGSUZNYINGTCA-UHFFFAOYSA-N
XLogP3.11
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(2,3-dimethylphenyl)-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-5-methyltriazole-4-carboxamide (CID 172906677) is 1-(2,3-dimethylphenyl)-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(2,3-dimethylphenyl)-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-5-methyltriazole-4-carboxamide is Cc1cccc(-n2nnc(C(=O)NCC3CC(=O)N(Cc4ccc(F)cc4)C3)c2C)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-5-methyltriazole-4-carboxamide?
The InChIKey is YPGSUZNYINGTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2/c1-15-5-4-6-21(16(15)2)30-17(3)23(27-28-30)24(32)26-12-19-11-22(31)29(14-19)13-18-7-9-20(25)10-8-18/h4-10,19H,11-14H2,1-3H3,(H,26,32).
What are the key properties of 1-(2,3-dimethylphenyl)-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-5-methyltriazole-4-carboxamide?
1-(2,3-dimethylphenyl)-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-5-methyltriazole-4-carboxamide has a molecular weight of 435.50 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 172906677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).