4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

C40H44F6N4O5 — CID 23641383

IUPAC4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCOc1ccc(C(C)C)cc1-c1ccc(N2CCC(C)(O)CC2)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1
InChIInChI=1S/C40H44F6N4O5/c1-25(2)27-7-10-35(54-4)34(19-27)33-9-8-31(49-13-11-38(3,53)12-14-49)18-28(33)24-50(37-47-21-32(22-48-37)55-15-5-6-36(51)52)23-26-16-29(39(41,42)43)20-30(17-26)40(44,45)46/h7-10,16-22,25,53H,5-6,11-15,23-24H2,1-4H3,(H,51,52)
InChIKeyGWGSBMWKWZKMDD-UHFFFAOYSA-N
MW774.80 g/mol
LogP9.11
Rot. Bonds14

About 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 23641383) has the molecular formula C40H44F6N4O5 and a molecular weight of 774.80 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
PubChem CID23641383
Molecular FormulaC40H44F6N4O5
Molecular Weight774.80 g/mol
Exact Mass774.32
IUPAC Name4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCOc1ccc(C(C)C)cc1-c1ccc(N2CCC(C)(O)CC2)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1
InChIInChI=1S/C40H44F6N4O5/c1-25(2)27-7-10-35(54-4)34(19-27)33-9-8-31(49-13-11-38(3,53)12-14-49)18-28(33)24-50(37-47-21-32(22-48-37)55-15-5-6-36(51)52)23-26-16-29(39(41,42)43)20-30(17-26)40(44,45)46/h7-10,16-22,25,53H,5-6,11-15,23-24H2,1-4H3,(H,51,52)
InChIKeyGWGSBMWKWZKMDD-UHFFFAOYSA-N
XLogP9.11
TPSA108.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.80
LogP ≤ 59.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 23641383) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.
What is the SMILES notation for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The canonical SMILES for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is COc1ccc(C(C)C)cc1-c1ccc(N2CCC(C)(O)CC2)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1.
What is the InChIKey of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The InChIKey is GWGSBMWKWZKMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F6N4O5/c1-25(2)27-7-10-35(54-4)34(19-27)33-9-8-31(49-13-11-38(3,53)12-14-49)18-28(33)24-50(37-47-21-32(22-48-37)55-15-5-6-36(51)52)23-26-16-29(39(41,42)43)20-30(17-26)40(44,45)46/h7-10,16-22,25,53H,5-6,11-15,23-24H2,1-4H3,(H,51,52).
What are the key properties of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 774.80 g/mol, XLogP of 9.11, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 23641383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).