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

C45H46ClF2N5O4 — CID 138616516

About 5-[[4-chloro-5-[[(1R,2R)-2-fluoro-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-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-[[(1R,2R)-2-fluoro-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile (PubChem CID 138616516) has the molecular formula C45H46ClF2N5O4 and a molecular weight of 794.34 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[(1R,2R)-2-fluoro-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-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-[[(1R,2R)-2-fluoro-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile
• PubChem CID: 138616516
• Molecular Formula: C45H46ClF2N5O4
• Molecular Weight: 794.34 g/mol
• Exact Mass: 793.32
• IUPAC Name: 5-[[4-chloro-5-[[(1R,2R)-2-fluoro-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile
• SMILES: Cc1c(OCCCN2CCC(F)CC2)cccc1-c1cccc2c1C[C@@H](F)[C@@H]2Oc1cc(OCc2cc(C#N)cc(C#N)c2)c(CN[C@H]2CCC(=O)NC2)cc1Cl
• InChI: InChI=1S/C45H46ClF2N5O4/c1-28-35(5-3-8-41(28)55-16-4-13-53-14-11-33(47)12-15-53)36-6-2-7-37-38(36)21-40(48)45(37)57-43-22-42(56-27-31-18-29(23-49)17-30(19-31)24-50)32(20-39(43)46)25-51-34-9-10-44(54)52-26-34/h2-3,5-8,17-20,22,33-34,40,45,51H,4,9-16,21,25-27H2,1H3,(H,52,54)/t34-,40+,45+/m0/s1
• InChIKey: AWNLUXIBPCHLCB-FHEOTVEGSA-N
• XLogP: 8.22
• 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	794.34
LogP ≤ 5	8.22
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-[[(1R,2R)-2-fluoro-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-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-[[(1R,2R)-2-fluoro-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile (CID 138616516) is 5-[[4-chloro-5-[[(1R,2R)-2-fluoro-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-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-[[(1R,2R)-2-fluoro-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-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-[[(1R,2R)-2-fluoro-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile is Cc1c(OCCCN2CCC(F)CC2)cccc1-c1cccc2c1C[C@@H](F)[C@@H]2Oc1cc(OCc2cc(C#N)cc(C#N)c2)c(CN[C@H]2CCC(=O)NC2)cc1Cl.

What is the InChIKey of 5-[[4-chloro-5-[[(1R,2R)-2-fluoro-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-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 AWNLUXIBPCHLCB-FHEOTVEGSA-N. The full InChI is InChI=1S/C45H46ClF2N5O4/c1-28-35(5-3-8-41(28)55-16-4-13-53-14-11-33(47)12-15-53)36-6-2-7-37-38(36)21-40(48)45(37)57-43-22-42(56-27-31-18-29(23-49)17-30(19-31)24-50)32(20-39(43)46)25-51-34-9-10-44(54)52-26-34/h2-3,5-8,17-20,22,33-34,40,45,51H,4,9-16,21,25-27H2,1H3,(H,52,54)/t34-,40+,45+/m0/s1.

What are the key properties of 5-[[4-chloro-5-[[(1R,2R)-2-fluoro-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-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-[[(1R,2R)-2-fluoro-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-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 794.34 g/mol, XLogP of 8.22, 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-[[(1R,2R)-2-fluoro-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-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 138616516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).