N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide

C24H23F3N6O2 — CID 164930629

About N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide

N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide (PubChem CID 164930629) has the molecular formula C24H23F3N6O2 and a molecular weight of 484.48 g/mol. Its IUPAC name is N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide
• PubChem CID: 164930629
• Molecular Formula: C24H23F3N6O2
• Molecular Weight: 484.48 g/mol
• Exact Mass: 484.18
• IUPAC Name: N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide
• SMILES: CC(C)c1nc([C@H](C)NC(=O)c2cc(OC(F)(F)F)cc(C3CC3)c2)n(-c2ccc(C#N)cn2)n1
• InChI: InChI=1S/C24H23F3N6O2/c1-13(2)21-31-22(33(32-21)20-7-4-15(11-28)12-29-20)14(3)30-23(34)18-8-17(16-5-6-16)9-19(10-18)35-24(25,26)27/h4,7-10,12-14,16H,5-6H2,1-3H3,(H,30,34)/t14-/m0/s1
• InChIKey: ODQQUPYHRLWVNL-AWEZNQCLSA-N
• XLogP: 4.92
• TPSA: 105.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.48
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide?

The IUPAC name of N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide (CID 164930629) is N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide is CC(C)c1nc([C@H](C)NC(=O)c2cc(OC(F)(F)F)cc(C3CC3)c2)n(-c2ccc(C#N)cn2)n1.

What is the InChIKey of N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide?

The InChIKey is ODQQUPYHRLWVNL-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H23F3N6O2/c1-13(2)21-31-22(33(32-21)20-7-4-15(11-28)12-29-20)14(3)30-23(34)18-8-17(16-5-6-16)9-19(10-18)35-24(25,26)27/h4,7-10,12-14,16H,5-6H2,1-3H3,(H,30,34)/t14-/m0/s1.

What are the key properties of N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide?

N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide has a molecular weight of 484.48 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 164930629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).