2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-[1-[4-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]imidazol-4-yl]pyridine-3-carboxamide

C55H66F4N10O11S — CID 156701275

About 2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-[1-[4-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]imidazol-4-yl]pyridine-3-carboxamide

2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-[1-[4-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]imidazol-4-yl]pyridine-3-carboxamide (PubChem CID 156701275) has the molecular formula C55H66F4N10O11S and a molecular weight of 1151.25 g/mol. Its IUPAC name is 2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-[1-[4-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]imidazol-4-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-[1-[4-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]imidazol-4-yl]pyridine-3-carboxamide
• PubChem CID: 156701275
• Molecular Formula: C55H66F4N10O11S
• Molecular Weight: 1151.25 g/mol
• Exact Mass: 1150.46
• IUPAC Name: 2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-[1-[4-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]imidazol-4-yl]pyridine-3-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCNC(=O)CCCn2cnc(-c3cnc(O[C@@H]4CCN(C(=O)Cc5ccc(OC(F)(F)F)cc5)C[C@H]4F)c(C(N)=O)c3)c2)C(C)(C)C)cc1
• InChI: InChI=1S/C55H66F4N10O11S/c1-33-48(81-32-65-33)36-11-7-35(8-12-36)25-62-51(75)43-24-38(70)27-69(43)53(76)49(54(2,3)4)66-46(72)30-78-21-20-77-19-16-61-45(71)6-5-17-67-29-42(64-31-67)37-23-40(50(60)74)52(63-26-37)79-44-15-18-68(28-41(44)56)47(73)22-34-9-13-39(14-10-34)80-55(57,58)59/h7-14,23,26,29,31-32,38,41,43-44,49,70H,5-6,15-22,24-25,27-28,30H2,1-4H3,(H2,60,74)(H,61,71)(H,62,75)(H,66,72)/t38-,41-,43+,44-,49-/m1/s1
• InChIKey: YFKIUCYGRATFJZ-RCZIZUPJSA-N
• XLogP: 4.67
• TPSA: 271.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1151.25
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-[1-[4-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]imidazol-4-yl]pyridine-3-carboxamide?

The IUPAC name of 2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-[1-[4-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]imidazol-4-yl]pyridine-3-carboxamide (CID 156701275) is 2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-[1-[4-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]imidazol-4-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-[1-[4-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]imidazol-4-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-[1-[4-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]imidazol-4-yl]pyridine-3-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCNC(=O)CCCn2cnc(-c3cnc(O[C@@H]4CCN(C(=O)Cc5ccc(OC(F)(F)F)cc5)C[C@H]4F)c(C(N)=O)c3)c2)C(C)(C)C)cc1.

What is the InChIKey of 2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-[1-[4-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]imidazol-4-yl]pyridine-3-carboxamide?

The InChIKey is YFKIUCYGRATFJZ-RCZIZUPJSA-N. The full InChI is InChI=1S/C55H66F4N10O11S/c1-33-48(81-32-65-33)36-11-7-35(8-12-36)25-62-51(75)43-24-38(70)27-69(43)53(76)49(54(2,3)4)66-46(72)30-78-21-20-77-19-16-61-45(71)6-5-17-67-29-42(64-31-67)37-23-40(50(60)74)52(63-26-37)79-44-15-18-68(28-41(44)56)47(73)22-34-9-13-39(14-10-34)80-55(57,58)59/h7-14,23,26,29,31-32,38,41,43-44,49,70H,5-6,15-22,24-25,27-28,30H2,1-4H3,(H2,60,74)(H,61,71)(H,62,75)(H,66,72)/t38-,41-,43+,44-,49-/m1/s1.

What are the key properties of 2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-[1-[4-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]imidazol-4-yl]pyridine-3-carboxamide?

2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-[1-[4-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]imidazol-4-yl]pyridine-3-carboxamide has a molecular weight of 1151.25 g/mol, XLogP of 4.67, 25 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-[1-[4-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]imidazol-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 156701275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).