(3R)-3-amino-1-[4-benzyl-1-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C25H24F6N4O — CID 10255762

About (3R)-3-amino-1-[4-benzyl-1-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-amino-1-[4-benzyl-1-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 10255762) has the molecular formula C25H24F6N4O and a molecular weight of 510.48 g/mol. Its IUPAC name is (3R)-3-amino-1-[4-benzyl-1-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

• Compound Name: (3R)-3-amino-1-[4-benzyl-1-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
• PubChem CID: 10255762
• Molecular Formula: C25H24F6N4O
• Molecular Weight: 510.48 g/mol
• Exact Mass: 510.19
• IUPAC Name: (3R)-3-amino-1-[4-benzyl-1-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
• SMILES: Cn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2Cc1ccccc1
• InChI: InChI=1S/C25H24F6N4O/c1-34-20-7-8-35(22(36)12-16(32)10-15-11-18(27)19(28)13-17(15)26)21(9-14-5-3-2-4-6-14)23(20)33-24(34)25(29,30)31/h2-6,11,13,16,21H,7-10,12,32H2,1H3/t16-,21?/m1/s1
• InChIKey: WPHMUXWMCFNMCS-UJONTBEJSA-N
• XLogP: 4.48
• TPSA: 64.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.48
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[4-benzyl-1-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The IUPAC name of (3R)-3-amino-1-[4-benzyl-1-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 10255762) is (3R)-3-amino-1-[4-benzyl-1-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

What is the SMILES notation for (3R)-3-amino-1-[4-benzyl-1-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The canonical SMILES for (3R)-3-amino-1-[4-benzyl-1-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is Cn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2Cc1ccccc1.

What is the InChIKey of (3R)-3-amino-1-[4-benzyl-1-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The InChIKey is WPHMUXWMCFNMCS-UJONTBEJSA-N. The full InChI is InChI=1S/C25H24F6N4O/c1-34-20-7-8-35(22(36)12-16(32)10-15-11-18(27)19(28)13-17(15)26)21(9-14-5-3-2-4-6-14)23(20)33-24(34)25(29,30)31/h2-6,11,13,16,21H,7-10,12,32H2,1H3/t16-,21?/m1/s1.

What are the key properties of (3R)-3-amino-1-[4-benzyl-1-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

(3R)-3-amino-1-[4-benzyl-1-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 510.48 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-1-[4-benzyl-1-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 10255762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).