1-benzyl-N-(4-fluorophenyl)-N-[[6-(1-phenylpropyl)-3-pyridinyl]methyl]triazole-4-carboxamide

C31H28FN5O — CID 70298887

IUPAC1-benzyl-N-(4-fluorophenyl)-N-[[6-(1-phenylpropyl)-3-pyridinyl]methyl]triazole-4-carboxamide
SMILESCCC(c1ccccc1)c1ccc(CN(C(=O)c2cn(Cc3ccccc3)nn2)c2ccc(F)cc2)cn1
InChIInChI=1S/C31H28FN5O/c1-2-28(25-11-7-4-8-12-25)29-18-13-24(19-33-29)21-37(27-16-14-26(32)15-17-27)31(38)30-22-36(35-34-30)20-23-9-5-3-6-10-23/h3-19,22,28H,2,20-21H2,1H3
InChIKeyDCUKQMFXHIIGPQ-UHFFFAOYSA-N
MW505.60 g/mol
LogP6.25
Rot. Bonds9

About 1-benzyl-N-(4-fluorophenyl)-N-[[6-(1-phenylpropyl)-3-pyridinyl]methyl]triazole-4-carboxamide

1-benzyl-N-(4-fluorophenyl)-N-[[6-(1-phenylpropyl)-3-pyridinyl]methyl]triazole-4-carboxamide (PubChem CID 70298887) has the molecular formula C31H28FN5O and a molecular weight of 505.60 g/mol. Its IUPAC name is 1-benzyl-N-(4-fluorophenyl)-N-[[6-(1-phenylpropyl)-3-pyridinyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(4-fluorophenyl)-N-[[6-(1-phenylpropyl)-3-pyridinyl]methyl]triazole-4-carboxamide
PubChem CID70298887
Molecular FormulaC31H28FN5O
Molecular Weight505.60 g/mol
Exact Mass505.23
IUPAC Name1-benzyl-N-(4-fluorophenyl)-N-[[6-(1-phenylpropyl)-3-pyridinyl]methyl]triazole-4-carboxamide
SMILESCCC(c1ccccc1)c1ccc(CN(C(=O)c2cn(Cc3ccccc3)nn2)c2ccc(F)cc2)cn1
InChIInChI=1S/C31H28FN5O/c1-2-28(25-11-7-4-8-12-25)29-18-13-24(19-33-29)21-37(27-16-14-26(32)15-17-27)31(38)30-22-36(35-34-30)20-23-9-5-3-6-10-23/h3-19,22,28H,2,20-21H2,1H3
InChIKeyDCUKQMFXHIIGPQ-UHFFFAOYSA-N
XLogP6.25
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(4-fluorophenyl)-N-[[6-(1-phenylpropyl)-3-pyridinyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-(4-fluorophenyl)-N-[[6-(1-phenylpropyl)-3-pyridinyl]methyl]triazole-4-carboxamide (CID 70298887) is 1-benzyl-N-(4-fluorophenyl)-N-[[6-(1-phenylpropyl)-3-pyridinyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-(4-fluorophenyl)-N-[[6-(1-phenylpropyl)-3-pyridinyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-(4-fluorophenyl)-N-[[6-(1-phenylpropyl)-3-pyridinyl]methyl]triazole-4-carboxamide is CCC(c1ccccc1)c1ccc(CN(C(=O)c2cn(Cc3ccccc3)nn2)c2ccc(F)cc2)cn1.
What is the InChIKey of 1-benzyl-N-(4-fluorophenyl)-N-[[6-(1-phenylpropyl)-3-pyridinyl]methyl]triazole-4-carboxamide?
The InChIKey is DCUKQMFXHIIGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O/c1-2-28(25-11-7-4-8-12-25)29-18-13-24(19-33-29)21-37(27-16-14-26(32)15-17-27)31(38)30-22-36(35-34-30)20-23-9-5-3-6-10-23/h3-19,22,28H,2,20-21H2,1H3.
What are the key properties of 1-benzyl-N-(4-fluorophenyl)-N-[[6-(1-phenylpropyl)-3-pyridinyl]methyl]triazole-4-carboxamide?
1-benzyl-N-(4-fluorophenyl)-N-[[6-(1-phenylpropyl)-3-pyridinyl]methyl]triazole-4-carboxamide has a molecular weight of 505.60 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(4-fluorophenyl)-N-[[6-(1-phenylpropyl)-3-pyridinyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 70298887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).