(1S,5S)-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C26H31F4N3O6 — CID 163407695

About (1S,5S)-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1S,5S)-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 163407695) has the molecular formula C26H31F4N3O6 and a molecular weight of 557.54 g/mol. Its IUPAC name is (1S,5S)-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,5S)-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 163407695
• Molecular Formula: C26H31F4N3O6
• Molecular Weight: 557.54 g/mol
• Exact Mass: 557.21
• IUPAC Name: (1S,5S)-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC1CNC(=O)[C@@H]1C[C@H](NC(=O)C1[C@H]2[C@H](CN1C(=O)COc1ccc(OC(F)(F)F)cc1)C2(C)C)C(=O)CF
• InChI: InChI=1S/C26H31F4N3O6/c1-13-10-31-23(36)16(13)8-18(19(34)9-27)32-24(37)22-21-17(25(21,2)3)11-33(22)20(35)12-38-14-4-6-15(7-5-14)39-26(28,29)30/h4-7,13,16-18,21-22H,8-12H2,1-3H3,(H,31,36)(H,32,37)/t13?,16-,17+,18+,21-,22?/m1/s1
• InChIKey: RFCYRLWXWHSMIY-FLFXNSHCSA-N
• XLogP: 2.24
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.54
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1S,5S)-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 163407695) is (1S,5S)-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1S,5S)-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1S,5S)-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1CNC(=O)[C@@H]1C[C@H](NC(=O)C1[C@H]2[C@H](CN1C(=O)COc1ccc(OC(F)(F)F)cc1)C2(C)C)C(=O)CF.

What is the InChIKey of (1S,5S)-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is RFCYRLWXWHSMIY-FLFXNSHCSA-N. The full InChI is InChI=1S/C26H31F4N3O6/c1-13-10-31-23(36)16(13)8-18(19(34)9-27)32-24(37)22-21-17(25(21,2)3)11-33(22)20(35)12-38-14-4-6-15(7-5-14)39-26(28,29)30/h4-7,13,16-18,21-22H,8-12H2,1-3H3,(H,31,36)(H,32,37)/t13?,16-,17+,18+,21-,22?/m1/s1.

What are the key properties of (1S,5S)-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1S,5S)-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 557.54 g/mol, XLogP of 2.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S)-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 163407695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).