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

C54H66F4N10O9S — CID 167380397

About 2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-[1-[4-[[1-hydroxy-5-[[(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]-5-oxopentyl]amino]butyl]imidazol-4-yl]pyridine-3-carboxamide

2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-[1-[4-[[1-hydroxy-5-[[(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]-5-oxopentyl]amino]butyl]imidazol-4-yl]pyridine-3-carboxamide (PubChem CID 167380397) has the molecular formula C54H66F4N10O9S and a molecular weight of 1107.24 g/mol. Its IUPAC name is 2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-[1-[4-[[1-hydroxy-5-[[(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]-5-oxopentyl]amino]butyl]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-[[1-hydroxy-5-[[(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]-5-oxopentyl]amino]butyl]imidazol-4-yl]pyridine-3-carboxamide
• PubChem CID: 167380397
• Molecular Formula: C54H66F4N10O9S
• Molecular Weight: 1107.24 g/mol
• Exact Mass: 1106.47
• IUPAC Name: 2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-[1-[4-[[1-hydroxy-5-[[(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]-5-oxopentyl]amino]butyl]imidazol-4-yl]pyridine-3-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCC(O)NCCCCn2cnc(-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/C54H66F4N10O9S/c1-32-47(78-31-64-32)35-14-10-34(11-15-35)25-61-50(74)42-24-37(69)27-68(42)52(75)48(53(2,3)4)65-45(71)9-7-8-44(70)60-19-5-6-20-66-29-41(63-30-66)36-23-39(49(59)73)51(62-26-36)76-43-18-21-67(28-40(43)55)46(72)22-33-12-16-38(17-13-33)77-54(56,57)58/h10-17,23,26,29-31,37,40,42-44,48,60,69-70H,5-9,18-22,24-25,27-28H2,1-4H3,(H2,59,73)(H,61,74)(H,65,71)/t37-,40-,42+,43-,44?,48-/m1/s1
• InChIKey: ZBPPADNOGIVTMO-MJQAULBRSA-N
• XLogP: 5.60
• TPSA: 256.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1107.24
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[[1-hydroxy-5-[[(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]-5-oxopentyl]amino]butyl]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-[[1-hydroxy-5-[[(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]-5-oxopentyl]amino]butyl]imidazol-4-yl]pyridine-3-carboxamide (CID 167380397) is 2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-[1-[4-[[1-hydroxy-5-[[(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]-5-oxopentyl]amino]butyl]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-[[1-hydroxy-5-[[(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]-5-oxopentyl]amino]butyl]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-[[1-hydroxy-5-[[(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]-5-oxopentyl]amino]butyl]imidazol-4-yl]pyridine-3-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCC(O)NCCCCn2cnc(-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-[[1-hydroxy-5-[[(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]-5-oxopentyl]amino]butyl]imidazol-4-yl]pyridine-3-carboxamide?

The InChIKey is ZBPPADNOGIVTMO-MJQAULBRSA-N. The full InChI is InChI=1S/C54H66F4N10O9S/c1-32-47(78-31-64-32)35-14-10-34(11-15-35)25-61-50(74)42-24-37(69)27-68(42)52(75)48(53(2,3)4)65-45(71)9-7-8-44(70)60-19-5-6-20-66-29-41(63-30-66)36-23-39(49(59)73)51(62-26-36)76-43-18-21-67(28-40(43)55)46(72)22-33-12-16-38(17-13-33)77-54(56,57)58/h10-17,23,26,29-31,37,40,42-44,48,60,69-70H,5-9,18-22,24-25,27-28H2,1-4H3,(H2,59,73)(H,61,74)(H,65,71)/t37-,40-,42+,43-,44?,48-/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-[[1-hydroxy-5-[[(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]-5-oxopentyl]amino]butyl]imidazol-4-yl]pyridine-3-carboxamide?

2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-[1-[4-[[1-hydroxy-5-[[(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]-5-oxopentyl]amino]butyl]imidazol-4-yl]pyridine-3-carboxamide has a molecular weight of 1107.24 g/mol, XLogP of 5.60, 23 rotatable bonds, 6 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-[[1-hydroxy-5-[[(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]-5-oxopentyl]amino]butyl]imidazol-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 167380397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).