2-[5-[4-[1-[[1-[4-[1-[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]ethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]-6-fluoro-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide

C52H60ClFN8O5 — CID 167091188

IUPAC2-[5-[4-[1-[[1-[4-[1-[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]ethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]-6-fluoro-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1C(=O)c2cc(F)c(N3CCC(C4CCN(CC5CCN(c6nccc(C(C)Oc7ccc(C(C)(C)c8cc(Cl)cc(C#N)c8)cc7)n6)CC5)CC4)CC3)cc2C1=O
InChIInChI=1S/C52H60ClFN8O5/c1-33(67-41-9-7-38(8-10-41)52(2,3)39-26-35(31-55)27-40(53)28-39)45-11-18-57-51(58-45)61-21-12-34(13-22-61)32-59-19-14-36(15-20-59)37-16-23-60(24-17-37)47-30-43-42(29-44(47)54)49(65)62(50(43)66)46(6-5-25-63)48(64)56-4/h7-11,18,25-30,33-34,36-37,46H,5-6,12-17,19-24,32H2,1-4H3,(H,56,64)
InChIKeyZWNWKZSLSRZSHJ-UHFFFAOYSA-N
MW931.55 g/mol
LogP8.14
Rot. Bonds15

About 2-[5-[4-[1-[[1-[4-[1-[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]ethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]-6-fluoro-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide

2-[5-[4-[1-[[1-[4-[1-[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]ethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]-6-fluoro-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 167091188) has the molecular formula C52H60ClFN8O5 and a molecular weight of 931.55 g/mol. Its IUPAC name is 2-[5-[4-[1-[[1-[4-[1-[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]ethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]-6-fluoro-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[5-[4-[1-[[1-[4-[1-[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]ethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]-6-fluoro-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
PubChem CID167091188
Molecular FormulaC52H60ClFN8O5
Molecular Weight931.55 g/mol
Exact Mass930.44
IUPAC Name2-[5-[4-[1-[[1-[4-[1-[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]ethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]-6-fluoro-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1C(=O)c2cc(F)c(N3CCC(C4CCN(CC5CCN(c6nccc(C(C)Oc7ccc(C(C)(C)c8cc(Cl)cc(C#N)c8)cc7)n6)CC5)CC4)CC3)cc2C1=O
InChIInChI=1S/C52H60ClFN8O5/c1-33(67-41-9-7-38(8-10-41)52(2,3)39-26-35(31-55)27-40(53)28-39)45-11-18-57-51(58-45)61-21-12-34(13-22-61)32-59-19-14-36(15-20-59)37-16-23-60(24-17-37)47-30-43-42(29-44(47)54)49(65)62(50(43)66)46(6-5-25-63)48(64)56-4/h7-11,18,25-30,33-34,36-37,46H,5-6,12-17,19-24,32H2,1-4H3,(H,56,64)
InChIKeyZWNWKZSLSRZSHJ-UHFFFAOYSA-N
XLogP8.14
TPSA152.07 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.55
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[5-[4-[1-[[1-[4-[1-[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]ethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]-6-fluoro-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide with MolForge

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Related Compounds

CID 168285002
CID 168285002
CID 168290258
CID 168290258
CID 162647505
CID 162647505
CID 162648039
CID 162648039
CID 162671487
CID 162671487
CID 162673568
CID 162673568
CID 162676273
CID 162676273
CID 134414019
CID 134414019
CID 134414450
CID 134414450
CID 140860555
CID 140860555
CID 140860560
CID 140860560
CID 140860582
CID 140860582

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[1-[[1-[4-[1-[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]ethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]-6-fluoro-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[5-[4-[1-[[1-[4-[1-[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]ethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]-6-fluoro-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide (CID 167091188) is 2-[5-[4-[1-[[1-[4-[1-[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]ethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]-6-fluoro-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[5-[4-[1-[[1-[4-[1-[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]ethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]-6-fluoro-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[5-[4-[1-[[1-[4-[1-[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]ethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]-6-fluoro-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N1C(=O)c2cc(F)c(N3CCC(C4CCN(CC5CCN(c6nccc(C(C)Oc7ccc(C(C)(C)c8cc(Cl)cc(C#N)c8)cc7)n6)CC5)CC4)CC3)cc2C1=O.
What is the InChIKey of 2-[5-[4-[1-[[1-[4-[1-[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]ethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]-6-fluoro-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
The InChIKey is ZWNWKZSLSRZSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60ClFN8O5/c1-33(67-41-9-7-38(8-10-41)52(2,3)39-26-35(31-55)27-40(53)28-39)45-11-18-57-51(58-45)61-21-12-34(13-22-61)32-59-19-14-36(15-20-59)37-16-23-60(24-17-37)47-30-43-42(29-44(47)54)49(65)62(50(43)66)46(6-5-25-63)48(64)56-4/h7-11,18,25-30,33-34,36-37,46H,5-6,12-17,19-24,32H2,1-4H3,(H,56,64).
What are the key properties of 2-[5-[4-[1-[[1-[4-[1-[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]ethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]-6-fluoro-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
2-[5-[4-[1-[[1-[4-[1-[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]ethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]-6-fluoro-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 931.55 g/mol, XLogP of 8.14, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[1-[[1-[4-[1-[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]ethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]-6-fluoro-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 167091188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).