(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)-4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperazine-2-carboxamide

C39H42F6N6O5 — CID 15954470

About (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)-4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperazine-2-carboxamide

(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)-4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperazine-2-carboxamide (PubChem CID 15954470) has the molecular formula C39H42F6N6O5 and a molecular weight of 788.79 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)-4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)-4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperazine-2-carboxamide
• PubChem CID: 15954470
• Molecular Formula: C39H42F6N6O5
• Molecular Weight: 788.79 g/mol
• Exact Mass: 788.31
• IUPAC Name: (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)-4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperazine-2-carboxamide
• SMILES: O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)C[C@H]1C(=O)NCC(F)(F)F
• InChI: InChI=1S/C39H42F6N6O5/c40-38(41,42)24-47-37(55)32-22-49(19-26-11-13-50(20-26)29-9-7-28(8-10-29)39(43,44)45)14-15-51(32)21-30(52)17-27(16-25-4-3-12-46-18-25)36(54)48-35-31-5-1-2-6-34(31)56-23-33(35)53/h1-13,18,20,27,30,32-33,35,52-53H,14-17,19,21-24H2,(H,47,55)(H,48,54)/t27-,30+,32+,33-,35+/m1/s1
• InChIKey: JHLHCZGWXCUYAR-KRXYOAFOSA-N
• XLogP: 4.28
• TPSA: 132.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	788.79
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)-4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperazine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)-4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperazine-2-carboxamide (CID 15954470) is (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)-4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperazine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)-4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperazine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)-4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperazine-2-carboxamide is O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)C[C@H]1C(=O)NCC(F)(F)F.

What is the InChIKey of (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)-4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperazine-2-carboxamide?

The InChIKey is JHLHCZGWXCUYAR-KRXYOAFOSA-N. The full InChI is InChI=1S/C39H42F6N6O5/c40-38(41,42)24-47-37(55)32-22-49(19-26-11-13-50(20-26)29-9-7-28(8-10-29)39(43,44)45)14-15-51(32)21-30(52)17-27(16-25-4-3-12-46-18-25)36(54)48-35-31-5-1-2-6-34(31)56-23-33(35)53/h1-13,18,20,27,30,32-33,35,52-53H,14-17,19,21-24H2,(H,47,55)(H,48,54)/t27-,30+,32+,33-,35+/m1/s1.

What are the key properties of (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)-4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperazine-2-carboxamide?

(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)-4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperazine-2-carboxamide has a molecular weight of 788.79 g/mol, XLogP of 4.28, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)-4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperazine-2-carboxamide is sourced from PubChem (CID 15954470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).