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

C41H39F6N3O5 — CID 23641859

IUPAC4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-phenylmethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCOc1ccc(C(C)C)cc1-c1ccc(OCc2ccccc2)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1
InChIInChI=1S/C41H39F6N3O5/c1-26(2)29-11-14-37(53-3)36(19-29)35-13-12-33(55-25-27-8-5-4-6-9-27)18-30(35)24-50(39-48-21-34(22-49-39)54-15-7-10-38(51)52)23-28-16-31(40(42,43)44)20-32(17-28)41(45,46)47/h4-6,8-9,11-14,16-22,26H,7,10,15,23-25H2,1-3H3,(H,51,52)
InChIKeyQAPXGITUOLILMG-UHFFFAOYSA-N
MW767.77 g/mol
LogP10.34
Rot. Bonds16

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

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-phenylmethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 23641859) has the molecular formula C41H39F6N3O5 and a molecular weight of 767.77 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-phenylmethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-phenylmethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
PubChem CID23641859
Molecular FormulaC41H39F6N3O5
Molecular Weight767.77 g/mol
Exact Mass767.28
IUPAC Name4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-phenylmethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCOc1ccc(C(C)C)cc1-c1ccc(OCc2ccccc2)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1
InChIInChI=1S/C41H39F6N3O5/c1-26(2)29-11-14-37(53-3)36(19-29)35-13-12-33(55-25-27-8-5-4-6-9-27)18-30(35)24-50(39-48-21-34(22-49-39)54-15-7-10-38(51)52)23-28-16-31(40(42,43)44)20-32(17-28)41(45,46)47/h4-6,8-9,11-14,16-22,26H,7,10,15,23-25H2,1-3H3,(H,51,52)
InChIKeyQAPXGITUOLILMG-UHFFFAOYSA-N
XLogP10.34
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.77
LogP ≤ 510.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

CID 134132448
CID 134132448
CID 134140475
CID 134140475
CID 134150151
CID 134150151
CID 134156122
CID 134156122
CID 46888197
CID 46888197
CID 134136356
CID 134136356
CID 134141707
CID 134141707
CID 46191620
CID 46191620
CID 51003821
CID 51003821
CID 11476497
CID 11476497
CID 16678134
CID 16678134
CID 19102385
CID 19102385

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-phenylmethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-phenylmethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 23641859) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-phenylmethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.
What is the SMILES notation for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-phenylmethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The canonical SMILES for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-phenylmethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is COc1ccc(C(C)C)cc1-c1ccc(OCc2ccccc2)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-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-phenylmethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The InChIKey is QAPXGITUOLILMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39F6N3O5/c1-26(2)29-11-14-37(53-3)36(19-29)35-13-12-33(55-25-27-8-5-4-6-9-27)18-30(35)24-50(39-48-21-34(22-49-39)54-15-7-10-38(51)52)23-28-16-31(40(42,43)44)20-32(17-28)41(45,46)47/h4-6,8-9,11-14,16-22,26H,7,10,15,23-25H2,1-3H3,(H,51,52).
What are the key properties of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-phenylmethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-phenylmethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 767.77 g/mol, XLogP of 10.34, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-phenylmethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 23641859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).