(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[1-(5-pyridin-4-ylfuran-2-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-4-[1-(5-pyridin-4-ylfuran-2-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C57H65F6N9O8 — CID 159968098

About (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[1-(5-pyridin-4-ylfuran-2-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-4-[1-(5-pyridin-4-ylfuran-2-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[1-(5-pyridin-4-ylfuran-2-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-4-[1-(5-pyridin-4-ylfuran-2-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 159968098) has the molecular formula C57H65F6N9O8 and a molecular weight of 1118.19 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[1-(5-pyridin-4-ylfuran-2-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-4-[1-(5-pyridin-4-ylfuran-2-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[1-(5-pyridin-4-ylfuran-2-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-4-[1-(5-pyridin-4-ylfuran-2-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• PubChem CID: 159968098
• Molecular Formula: C57H65F6N9O8
• Molecular Weight: 1118.19 g/mol
• Exact Mass: 1117.49
• IUPAC Name: (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[1-(5-pyridin-4-ylfuran-2-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-4-[1-(5-pyridin-4-ylfuran-2-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• SMILES: CC(c1ccc(-c2ccncc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1.CC(c1ccc(-c2ccncc2)o1)N1CCN[C@H](C(=O)NCC(F)(F)F)C1
• InChI: InChI=1S/C39H44F3N5O6.C18H21F3N4O2/c1-25(33-11-12-34(53-33)27-13-15-43-16-14-27)46-17-18-47(31(22-46)38(51)44-24-39(40,41)42)21-29(48)20-28(19-26-7-3-2-4-8-26)37(50)45-36-30-9-5-6-10-35(30)52-23-32(36)49;1-12(15-2-3-16(27-15)13-4-6-22-7-5-13)25-9-8-23-14(10-25)17(26)24-11-18(19,20)21/h2-16,25,28-29,31-32,36,48-49H,17-24H2,1H3,(H,44,51)(H,45,50);2-7,12,14,23H,8-11H2,1H3,(H,24,26)/t25?,28-,29+,31+,32-,36+;12?,14-/m10/s1
• InChIKey: OEESBCNOFDJYSW-DMEYOOCBSA-N
• XLogP: 6.64
• TPSA: 210.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1118.19
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[1-(5-pyridin-4-ylfuran-2-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-4-[1-(5-pyridin-4-ylfuran-2-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[1-(5-pyridin-4-ylfuran-2-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-4-[1-(5-pyridin-4-ylfuran-2-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 159968098) is (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[1-(5-pyridin-4-ylfuran-2-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-4-[1-(5-pyridin-4-ylfuran-2-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[1-(5-pyridin-4-ylfuran-2-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-4-[1-(5-pyridin-4-ylfuran-2-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[1-(5-pyridin-4-ylfuran-2-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-4-[1-(5-pyridin-4-ylfuran-2-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is CC(c1ccc(-c2ccncc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1.CC(c1ccc(-c2ccncc2)o1)N1CCN[C@H](C(=O)NCC(F)(F)F)C1.

What is the InChIKey of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[1-(5-pyridin-4-ylfuran-2-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-4-[1-(5-pyridin-4-ylfuran-2-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The InChIKey is OEESBCNOFDJYSW-DMEYOOCBSA-N. The full InChI is InChI=1S/C39H44F3N5O6.C18H21F3N4O2/c1-25(33-11-12-34(53-33)27-13-15-43-16-14-27)46-17-18-47(31(22-46)38(51)44-24-39(40,41)42)21-29(48)20-28(19-26-7-3-2-4-8-26)37(50)45-36-30-9-5-6-10-35(30)52-23-32(36)49;1-12(15-2-3-16(27-15)13-4-6-22-7-5-13)25-9-8-23-14(10-25)17(26)24-11-18(19,20)21/h2-16,25,28-29,31-32,36,48-49H,17-24H2,1H3,(H,44,51)(H,45,50);2-7,12,14,23H,8-11H2,1H3,(H,24,26)/t25?,28-,29+,31+,32-,36+;12?,14-/m10/s1.

What are the key properties of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[1-(5-pyridin-4-ylfuran-2-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-4-[1-(5-pyridin-4-ylfuran-2-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[1-(5-pyridin-4-ylfuran-2-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-4-[1-(5-pyridin-4-ylfuran-2-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 1118.19 g/mol, XLogP of 6.64, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[1-(5-pyridin-4-ylfuran-2-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2S)-4-[1-(5-pyridin-4-ylfuran-2-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 159968098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).