5-(3-aminopiperidin-1-yl)-4-ethyl-N-[(4-fluoronaphthalen-1-yl)methyl]-1,2,4-triazole-3-carboxamide

C21H25FN6O — CID 70328496

IUPAC5-(3-aminopiperidin-1-yl)-4-ethyl-N-[(4-fluoronaphthalen-1-yl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCCn1c(C(=O)NCc2ccc(F)c3ccccc23)nnc1N1CCCC(N)C1
InChIInChI=1S/C21H25FN6O/c1-2-28-19(25-26-21(28)27-11-5-6-15(23)13-27)20(29)24-12-14-9-10-18(22)17-8-4-3-7-16(14)17/h3-4,7-10,15H,2,5-6,11-13,23H2,1H3,(H,24,29)
InChIKeyXMXNDHLRZZIRQK-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.45
Rot. Bonds5

About 5-(3-aminopiperidin-1-yl)-4-ethyl-N-[(4-fluoronaphthalen-1-yl)methyl]-1,2,4-triazole-3-carboxamide

5-(3-aminopiperidin-1-yl)-4-ethyl-N-[(4-fluoronaphthalen-1-yl)methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 70328496) has the molecular formula C21H25FN6O and a molecular weight of 396.47 g/mol. Its IUPAC name is 5-(3-aminopiperidin-1-yl)-4-ethyl-N-[(4-fluoronaphthalen-1-yl)methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-(3-aminopiperidin-1-yl)-4-ethyl-N-[(4-fluoronaphthalen-1-yl)methyl]-1,2,4-triazole-3-carboxamide
PubChem CID70328496
Molecular FormulaC21H25FN6O
Molecular Weight396.47 g/mol
Exact Mass396.21
IUPAC Name5-(3-aminopiperidin-1-yl)-4-ethyl-N-[(4-fluoronaphthalen-1-yl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCCn1c(C(=O)NCc2ccc(F)c3ccccc23)nnc1N1CCCC(N)C1
InChIInChI=1S/C21H25FN6O/c1-2-28-19(25-26-21(28)27-11-5-6-15(23)13-27)20(29)24-12-14-9-10-18(22)17-8-4-3-7-16(14)17/h3-4,7-10,15H,2,5-6,11-13,23H2,1H3,(H,24,29)
InChIKeyXMXNDHLRZZIRQK-UHFFFAOYSA-N
XLogP2.45
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopiperidin-1-yl)-4-ethyl-N-[(4-fluoronaphthalen-1-yl)methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-(3-aminopiperidin-1-yl)-4-ethyl-N-[(4-fluoronaphthalen-1-yl)methyl]-1,2,4-triazole-3-carboxamide (CID 70328496) is 5-(3-aminopiperidin-1-yl)-4-ethyl-N-[(4-fluoronaphthalen-1-yl)methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-(3-aminopiperidin-1-yl)-4-ethyl-N-[(4-fluoronaphthalen-1-yl)methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-(3-aminopiperidin-1-yl)-4-ethyl-N-[(4-fluoronaphthalen-1-yl)methyl]-1,2,4-triazole-3-carboxamide is CCn1c(C(=O)NCc2ccc(F)c3ccccc23)nnc1N1CCCC(N)C1.
What is the InChIKey of 5-(3-aminopiperidin-1-yl)-4-ethyl-N-[(4-fluoronaphthalen-1-yl)methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is XMXNDHLRZZIRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O/c1-2-28-19(25-26-21(28)27-11-5-6-15(23)13-27)20(29)24-12-14-9-10-18(22)17-8-4-3-7-16(14)17/h3-4,7-10,15H,2,5-6,11-13,23H2,1H3,(H,24,29).
What are the key properties of 5-(3-aminopiperidin-1-yl)-4-ethyl-N-[(4-fluoronaphthalen-1-yl)methyl]-1,2,4-triazole-3-carboxamide?
5-(3-aminopiperidin-1-yl)-4-ethyl-N-[(4-fluoronaphthalen-1-yl)methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopiperidin-1-yl)-4-ethyl-N-[(4-fluoronaphthalen-1-yl)methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 70328496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).