5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile

C45H46Cl2FN5O4 — CID 138616851

About 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile

5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile (PubChem CID 138616851) has the molecular formula C45H46Cl2FN5O4 and a molecular weight of 810.80 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile
• PubChem CID: 138616851
• Molecular Formula: C45H46Cl2FN5O4
• Molecular Weight: 810.80 g/mol
• Exact Mass: 809.29
• IUPAC Name: 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile
• SMILES: CC1(F)CCN(CCCOc2cccc(-c3cccc4c3CC[C@@H]4Oc3cc(OCc4cc(C#N)cc(C#N)c4)c(CN[C@H]4CCC(=O)NC4)cc3Cl)c2Cl)CC1
• InChI: InChI=1S/C45H46Cl2FN5O4/c1-45(48)13-16-53(17-14-45)15-4-18-55-40-8-3-7-37(44(40)47)34-5-2-6-36-35(34)10-11-39(36)57-42-23-41(56-28-31-20-29(24-49)19-30(21-31)25-50)32(22-38(42)46)26-51-33-9-12-43(54)52-27-33/h2-3,5-8,19-23,33,39,51H,4,9-18,26-28H2,1H3,(H,52,54)/t33-,39-/m0/s1
• InChIKey: PLVURMAMXGKKLH-AJCPBJRWSA-N
• XLogP: 9.01
• TPSA: 119.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.80
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile (CID 138616851) is 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile is CC1(F)CCN(CCCOc2cccc(-c3cccc4c3CC[C@@H]4Oc3cc(OCc4cc(C#N)cc(C#N)c4)c(CN[C@H]4CCC(=O)NC4)cc3Cl)c2Cl)CC1.

What is the InChIKey of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile?

The InChIKey is PLVURMAMXGKKLH-AJCPBJRWSA-N. The full InChI is InChI=1S/C45H46Cl2FN5O4/c1-45(48)13-16-53(17-14-45)15-4-18-55-40-8-3-7-37(44(40)47)34-5-2-6-36-35(34)10-11-39(36)57-42-23-41(56-28-31-20-29(24-49)19-30(21-31)25-50)32(22-38(42)46)26-51-33-9-12-43(54)52-27-33/h2-3,5-8,19-23,33,39,51H,4,9-18,26-28H2,1H3,(H,52,54)/t33-,39-/m0/s1.

What are the key properties of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile?

5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile has a molecular weight of 810.80 g/mol, XLogP of 9.01, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 138616851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).