N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide

C24H31F3N6O — CID 38880122

About N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide

N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide (PubChem CID 38880122) has the molecular formula C24H31F3N6O and a molecular weight of 476.55 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
• PubChem CID: 38880122
• Molecular Formula: C24H31F3N6O
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.25
• IUPAC Name: N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
• SMILES: CCN(CC)[C@H](CNC(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C)Cc1ccccc1
• InChI: InChI=1S/C24H31F3N6O/c1-5-32(6-2)19(14-18-10-8-7-9-11-18)15-28-21(34)13-12-20-16(3)29-23-30-22(24(25,26)27)31-33(23)17(20)4/h7-11,19H,5-6,12-15H2,1-4H3,(H,28,34)/t19-/m0/s1
• InChIKey: CKDHXTGMFIOHHL-IBGZPJMESA-N
• XLogP: 3.76
• TPSA: 75.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?

The IUPAC name of N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide (CID 38880122) is N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide.

What is the SMILES notation for N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?

The canonical SMILES for N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide is CCN(CC)[C@H](CNC(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C)Cc1ccccc1.

What is the InChIKey of N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?

The InChIKey is CKDHXTGMFIOHHL-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31F3N6O/c1-5-32(6-2)19(14-18-10-8-7-9-11-18)15-28-21(34)13-12-20-16(3)29-23-30-22(24(25,26)27)31-33(23)17(20)4/h7-11,19H,5-6,12-15H2,1-4H3,(H,28,34)/t19-/m0/s1.

What are the key properties of N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?

N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide has a molecular weight of 476.55 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide is sourced from PubChem (CID 38880122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).