1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-[(2R)-oxan-2-yl]ethyl]triazole-4-carboxamide

C18H23FN4O2 — CID 25459858

IUPAC1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-[(2R)-oxan-2-yl]ethyl]triazole-4-carboxamide
SMILESCN(CC[C@H]1CCCCO1)C(=O)c1cn(Cc2ccccc2F)nn1
InChIInChI=1S/C18H23FN4O2/c1-22(10-9-15-7-4-5-11-25-15)18(24)17-13-23(21-20-17)12-14-6-2-3-8-16(14)19/h2-3,6,8,13,15H,4-5,7,9-12H2,1H3/t15-/m1/s1
InChIKeyKKPHKVUENGFAID-OAHLLOKOSA-N
MW346.41 g/mol
LogP2.50
Rot. Bonds6

About 1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-[(2R)-oxan-2-yl]ethyl]triazole-4-carboxamide

1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-[(2R)-oxan-2-yl]ethyl]triazole-4-carboxamide (PubChem CID 25459858) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-[(2R)-oxan-2-yl]ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-[(2R)-oxan-2-yl]ethyl]triazole-4-carboxamide
PubChem CID25459858
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-[(2R)-oxan-2-yl]ethyl]triazole-4-carboxamide
SMILESCN(CC[C@H]1CCCCO1)C(=O)c1cn(Cc2ccccc2F)nn1
InChIInChI=1S/C18H23FN4O2/c1-22(10-9-15-7-4-5-11-25-15)18(24)17-13-23(21-20-17)12-14-6-2-3-8-16(14)19/h2-3,6,8,13,15H,4-5,7,9-12H2,1H3/t15-/m1/s1
InChIKeyKKPHKVUENGFAID-OAHLLOKOSA-N
XLogP2.50
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-[(2R)-oxan-2-yl]ethyl]triazole-4-carboxamide?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-[(2R)-oxan-2-yl]ethyl]triazole-4-carboxamide (CID 25459858) is 1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-[(2R)-oxan-2-yl]ethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-[(2R)-oxan-2-yl]ethyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-[(2R)-oxan-2-yl]ethyl]triazole-4-carboxamide is CN(CC[C@H]1CCCCO1)C(=O)c1cn(Cc2ccccc2F)nn1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-[(2R)-oxan-2-yl]ethyl]triazole-4-carboxamide?
The InChIKey is KKPHKVUENGFAID-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-22(10-9-15-7-4-5-11-25-15)18(24)17-13-23(21-20-17)12-14-6-2-3-8-16(14)19/h2-3,6,8,13,15H,4-5,7,9-12H2,1H3/t15-/m1/s1.
What are the key properties of 1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-[(2R)-oxan-2-yl]ethyl]triazole-4-carboxamide?
1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-[(2R)-oxan-2-yl]ethyl]triazole-4-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-[(2R)-oxan-2-yl]ethyl]triazole-4-carboxamide is sourced from PubChem (CID 25459858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).