1-[4-[4-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]-3-[4-[[4-[4-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]carbamoylamino]butyl]urea

C68H80Cl2F6N14O12S2 — CID 153283895

About 1-[4-[4-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]-3-[4-[[4-[4-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]carbamoylamino]butyl]urea

1-[4-[4-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]-3-[4-[[4-[4-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]carbamoylamino]butyl]urea (PubChem CID 153283895) has the molecular formula C68H80Cl2F6N14O12S2 and a molecular weight of 1534.50 g/mol. Its IUPAC name is 1-[4-[4-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]-3-[4-[[4-[4-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]carbamoylamino]butyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]-3-[4-[[4-[4-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]carbamoylamino]butyl]urea
• PubChem CID: 153283895
• Molecular Formula: C68H80Cl2F6N14O12S2
• Molecular Weight: 1534.50 g/mol
• Exact Mass: 1532.48
• IUPAC Name: 1-[4-[4-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]-3-[4-[[4-[4-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]carbamoylamino]butyl]urea
• SMILES: N#Cc1cc(Cl)cc2c1C[C@H](N1CCN(C(=O)C(F)(F)F)CC1)[C@H]2Oc1ccc(S(=O)(=O)NC2CCN(C(=O)CCCNC(=O)NCCCCNC(=O)NCCCC(=O)N3CCC(NS(=O)(=O)c4ccc(O[C@H]5c6cc(Cl)cc(C#N)c6C[C@@H]5N5CCN(C(=O)C(F)(F)F)CC5)cc4)CC3)CC2)cc1
• InChI: InChI=1S/C68H80Cl2F6N14O12S2/c69-45-35-43(41-77)53-39-57(85-27-31-89(32-28-85)63(93)67(71,72)73)61(55(53)37-45)101-49-7-11-51(12-8-49)103(97,98)83-47-15-23-87(24-16-47)59(91)5-3-21-81-65(95)79-19-1-2-20-80-66(96)82-22-4-6-60(92)88-25-17-48(18-26-88)84-104(99,100)52-13-9-50(10-14-52)102-62-56-38-46(70)36-44(42-78)54(56)40-58(62)86-29-33-90(34-30-86)64(94)68(74,75)76/h7-14,35-38,47-48,57-58,61-62,83-84H,1-6,15-34,39-40H2,(H2,79,81,95)(H2,80,82,96)/t57-,58-,61-,62-/m0/s1
• InChIKey: YNHHLPVIDUNZND-WIEITHNNSA-N
• XLogP: 6.42
• TPSA: 328.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1534.50
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]-3-[4-[[4-[4-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]carbamoylamino]butyl]urea?

The IUPAC name of 1-[4-[4-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]-3-[4-[[4-[4-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]carbamoylamino]butyl]urea (CID 153283895) is 1-[4-[4-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]-3-[4-[[4-[4-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]carbamoylamino]butyl]urea.

What is the SMILES notation for 1-[4-[4-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]-3-[4-[[4-[4-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]carbamoylamino]butyl]urea?

The canonical SMILES for 1-[4-[4-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]-3-[4-[[4-[4-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]carbamoylamino]butyl]urea is N#Cc1cc(Cl)cc2c1C[C@H](N1CCN(C(=O)C(F)(F)F)CC1)[C@H]2Oc1ccc(S(=O)(=O)NC2CCN(C(=O)CCCNC(=O)NCCCCNC(=O)NCCCC(=O)N3CCC(NS(=O)(=O)c4ccc(O[C@H]5c6cc(Cl)cc(C#N)c6C[C@@H]5N5CCN(C(=O)C(F)(F)F)CC5)cc4)CC3)CC2)cc1.

What is the InChIKey of 1-[4-[4-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]-3-[4-[[4-[4-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]carbamoylamino]butyl]urea?

The InChIKey is YNHHLPVIDUNZND-WIEITHNNSA-N. The full InChI is InChI=1S/C68H80Cl2F6N14O12S2/c69-45-35-43(41-77)53-39-57(85-27-31-89(32-28-85)63(93)67(71,72)73)61(55(53)37-45)101-49-7-11-51(12-8-49)103(97,98)83-47-15-23-87(24-16-47)59(91)5-3-21-81-65(95)79-19-1-2-20-80-66(96)82-22-4-6-60(92)88-25-17-48(18-26-88)84-104(99,100)52-13-9-50(10-14-52)102-62-56-38-46(70)36-44(42-78)54(56)40-58(62)86-29-33-90(34-30-86)64(94)68(74,75)76/h7-14,35-38,47-48,57-58,61-62,83-84H,1-6,15-34,39-40H2,(H2,79,81,95)(H2,80,82,96)/t57-,58-,61-,62-/m0/s1.

What are the key properties of 1-[4-[4-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]-3-[4-[[4-[4-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]carbamoylamino]butyl]urea?

1-[4-[4-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]-3-[4-[[4-[4-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]carbamoylamino]butyl]urea has a molecular weight of 1534.50 g/mol, XLogP of 6.42, 25 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]-3-[4-[[4-[4-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]carbamoylamino]butyl]urea is sourced from PubChem (CID 153283895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).