N-[(2R)-1-[(2R,5S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide

C28H33F3N4O4 — CID 156906116

About N-[(2R)-1-[(2R,5S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide

N-[(2R)-1-[(2R,5S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide (PubChem CID 156906116) has the molecular formula C28H33F3N4O4 and a molecular weight of 546.59 g/mol. Its IUPAC name is N-[(2R)-1-[(2R,5S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[(2R,5S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide
• PubChem CID: 156906116
• Molecular Formula: C28H33F3N4O4
• Molecular Weight: 546.59 g/mol
• Exact Mass: 546.25
• IUPAC Name: N-[(2R)-1-[(2R,5S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide
• SMILES: Cc1cc(C(=O)N[C@H](C)C(=O)N2[C@H](c3cccc(F)c3)CC[C@@H]2C(C)(F)F)ccc1OC1CC(C)NNC1=O
• InChI: InChI=1S/C28H33F3N4O4/c1-15-12-19(8-10-22(15)39-23-13-16(2)33-34-26(23)37)25(36)32-17(3)27(38)35-21(9-11-24(35)28(4,30)31)18-6-5-7-20(29)14-18/h5-8,10,12,14,16-17,21,23-24,33H,9,11,13H2,1-4H3,(H,32,36)(H,34,37)/t16?,17-,21+,23?,24-/m1/s1
• InChIKey: MWSOBPJBEMWTEZ-WBXSEZFYSA-N
• XLogP: 3.80
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.59
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2R,5S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?

The IUPAC name of N-[(2R)-1-[(2R,5S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide (CID 156906116) is N-[(2R)-1-[(2R,5S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide.

What is the SMILES notation for N-[(2R)-1-[(2R,5S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?

The canonical SMILES for N-[(2R)-1-[(2R,5S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide is Cc1cc(C(=O)N[C@H](C)C(=O)N2[C@H](c3cccc(F)c3)CC[C@@H]2C(C)(F)F)ccc1OC1CC(C)NNC1=O.

What is the InChIKey of N-[(2R)-1-[(2R,5S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?

The InChIKey is MWSOBPJBEMWTEZ-WBXSEZFYSA-N. The full InChI is InChI=1S/C28H33F3N4O4/c1-15-12-19(8-10-22(15)39-23-13-16(2)33-34-26(23)37)25(36)32-17(3)27(38)35-21(9-11-24(35)28(4,30)31)18-6-5-7-20(29)14-18/h5-8,10,12,14,16-17,21,23-24,33H,9,11,13H2,1-4H3,(H,32,36)(H,34,37)/t16?,17-,21+,23?,24-/m1/s1.

What are the key properties of N-[(2R)-1-[(2R,5S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?

N-[(2R)-1-[(2R,5S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide has a molecular weight of 546.59 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(2R,5S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide is sourced from PubChem (CID 156906116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).