(3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide

C21H24FN7O — CID 96557536

About (3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide

(3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide (PubChem CID 96557536) has the molecular formula C21H24FN7O and a molecular weight of 409.47 g/mol. Its IUPAC name is (3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide
• PubChem CID: 96557536
• Molecular Formula: C21H24FN7O
• Molecular Weight: 409.47 g/mol
• Exact Mass: 409.20
• IUPAC Name: (3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide
• SMILES: Cc1cc(C)nc(N2CCC[C@H](C(=O)Nc3n[nH]c(Cc4ccc(F)cc4)n3)C2)n1
• InChI: InChI=1S/C21H24FN7O/c1-13-10-14(2)24-21(23-13)29-9-3-4-16(12-29)19(30)26-20-25-18(27-28-20)11-15-5-7-17(22)8-6-15/h5-8,10,16H,3-4,9,11-12H2,1-2H3,(H2,25,26,27,28,30)/t16-/m0/s1
• InChIKey: WVGNPZSMLNNYFI-INIZCTEOSA-N
• XLogP: 2.80
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.47
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide?

The IUPAC name of (3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide (CID 96557536) is (3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide is Cc1cc(C)nc(N2CCC[C@H](C(=O)Nc3n[nH]c(Cc4ccc(F)cc4)n3)C2)n1.

What is the InChIKey of (3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide?

The InChIKey is WVGNPZSMLNNYFI-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24FN7O/c1-13-10-14(2)24-21(23-13)29-9-3-4-16(12-29)19(30)26-20-25-18(27-28-20)11-15-5-7-17(22)8-6-15/h5-8,10,16H,3-4,9,11-12H2,1-2H3,(H2,25,26,27,28,30)/t16-/m0/s1.

What are the key properties of (3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide?

(3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide has a molecular weight of 409.47 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 96557536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).