2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-[1-[4-[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]ethylamino]-4-oxobutyl]imidazol-4-yl]pyridine-3-carboxamide

C53H62F4N10O10S — CID 156701239

About 2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-[1-[4-[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]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-[[(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]ethylamino]-4-oxobutyl]imidazol-4-yl]pyridine-3-carboxamide (PubChem CID 156701239) has the molecular formula C53H62F4N10O10S and a molecular weight of 1107.20 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-[[(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]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-[[(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]ethylamino]-4-oxobutyl]imidazol-4-yl]pyridine-3-carboxamide
• PubChem CID: 156701239
• Molecular Formula: C53H62F4N10O10S
• Molecular Weight: 1107.20 g/mol
• Exact Mass: 1106.43
• IUPAC Name: 2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-[1-[4-[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]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)COCCNC(=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/C53H62F4N10O10S/c1-31-46(78-30-63-31)34-11-7-33(8-12-34)23-60-49(73)41-22-36(68)25-67(41)51(74)47(52(2,3)4)64-44(70)28-75-19-16-59-43(69)6-5-17-65-27-40(62-29-65)35-21-38(48(58)72)50(61-24-35)76-42-15-18-66(26-39(42)54)45(71)20-32-9-13-37(14-10-32)77-53(55,56)57/h7-14,21,24,27,29-30,36,39,41-42,47,68H,5-6,15-20,22-23,25-26,28H2,1-4H3,(H2,58,72)(H,59,69)(H,60,73)(H,64,70)/t36-,39-,41+,42-,47-/m1/s1
• InChIKey: CRBXVBRRPKNGLM-RNJGZAJYSA-N
• XLogP: 4.66
• TPSA: 262.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1107.20
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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-[[(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]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-[[(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]ethylamino]-4-oxobutyl]imidazol-4-yl]pyridine-3-carboxamide (CID 156701239) is 2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-[1-[4-[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]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-[[(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]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-[[(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]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)COCCNC(=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-[[(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]ethylamino]-4-oxobutyl]imidazol-4-yl]pyridine-3-carboxamide?

The InChIKey is CRBXVBRRPKNGLM-RNJGZAJYSA-N. The full InChI is InChI=1S/C53H62F4N10O10S/c1-31-46(78-30-63-31)34-11-7-33(8-12-34)23-60-49(73)41-22-36(68)25-67(41)51(74)47(52(2,3)4)64-44(70)28-75-19-16-59-43(69)6-5-17-65-27-40(62-29-65)35-21-38(48(58)72)50(61-24-35)76-42-15-18-66(26-39(42)54)45(71)20-32-9-13-37(14-10-32)77-53(55,56)57/h7-14,21,24,27,29-30,36,39,41-42,47,68H,5-6,15-20,22-23,25-26,28H2,1-4H3,(H2,58,72)(H,59,69)(H,60,73)(H,64,70)/t36-,39-,41+,42-,47-/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-[[(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]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-[[(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]ethylamino]-4-oxobutyl]imidazol-4-yl]pyridine-3-carboxamide has a molecular weight of 1107.20 g/mol, XLogP of 4.66, 22 rotatable bonds, 5 hydrogen bond donors, and 15 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-[[(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]ethylamino]-4-oxobutyl]imidazol-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 156701239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).