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

C51H58F4N10O9S — CID 156701245

About 2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-[1-[4-[[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-oxoethyl]amino]-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-[[(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-oxoethyl]amino]-4-oxobutyl]imidazol-4-yl]pyridine-3-carboxamide (PubChem CID 156701245) has the molecular formula C51H58F4N10O9S and a molecular weight of 1063.14 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-[[(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-oxoethyl]amino]-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-[[(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-oxoethyl]amino]-4-oxobutyl]imidazol-4-yl]pyridine-3-carboxamide
• PubChem CID: 156701245
• Molecular Formula: C51H58F4N10O9S
• Molecular Weight: 1063.14 g/mol
• Exact Mass: 1062.40
• IUPAC Name: 2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-[1-[4-[[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-oxoethyl]amino]-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)CNC(=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/C51H58F4N10O9S/c1-29-44(75-28-61-29)32-11-7-31(8-12-32)21-58-47(71)39-20-34(66)24-65(39)49(72)45(50(2,3)4)62-42(68)23-57-41(67)6-5-16-63-26-38(60-27-63)33-19-36(46(56)70)48(59-22-33)73-40-15-17-64(25-37(40)52)43(69)18-30-9-13-35(14-10-30)74-51(53,54)55/h7-14,19,22,26-28,34,37,39-40,45,66H,5-6,15-18,20-21,23-25H2,1-4H3,(H2,56,70)(H,57,67)(H,58,71)(H,62,68)/t34-,37-,39+,40-,45-/m1/s1
• InChIKey: XHVYINDKWFURIA-UQPRJKNFSA-N
• XLogP: 4.64
• TPSA: 253.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.14
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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-[[(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-oxoethyl]amino]-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-[[(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-oxoethyl]amino]-4-oxobutyl]imidazol-4-yl]pyridine-3-carboxamide (CID 156701245) is 2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-[1-[4-[[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-oxoethyl]amino]-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-[[(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-oxoethyl]amino]-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-[[(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-oxoethyl]amino]-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)CNC(=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-[[(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-oxoethyl]amino]-4-oxobutyl]imidazol-4-yl]pyridine-3-carboxamide?

The InChIKey is XHVYINDKWFURIA-UQPRJKNFSA-N. The full InChI is InChI=1S/C51H58F4N10O9S/c1-29-44(75-28-61-29)32-11-7-31(8-12-32)21-58-47(71)39-20-34(66)24-65(39)49(72)45(50(2,3)4)62-42(68)23-57-41(67)6-5-16-63-26-38(60-27-63)33-19-36(46(56)70)48(59-22-33)73-40-15-17-64(25-37(40)52)43(69)18-30-9-13-35(14-10-30)74-51(53,54)55/h7-14,19,22,26-28,34,37,39-40,45,66H,5-6,15-18,20-21,23-25H2,1-4H3,(H2,56,70)(H,57,67)(H,58,71)(H,62,68)/t34-,37-,39+,40-,45-/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-[[(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-oxoethyl]amino]-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-[[(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-oxoethyl]amino]-4-oxobutyl]imidazol-4-yl]pyridine-3-carboxamide has a molecular weight of 1063.14 g/mol, XLogP of 4.64, 19 rotatable bonds, 5 hydrogen bond donors, and 14 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-[[(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-oxoethyl]amino]-4-oxobutyl]imidazol-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 156701245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).