4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

C34H31F9N4O5 — CID 23641696

IUPAC4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCOc1ccc(C(C)(C)O)nc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1
InChIInChI=1S/C34H31F9N4O5/c1-31(2,50)27-9-8-26(51-3)29(46-27)25-7-6-21(32(35,36)37)13-20(25)18-47(30-44-15-24(16-45-30)52-10-4-5-28(48)49)17-19-11-22(33(38,39)40)14-23(12-19)34(41,42)43/h6-9,11-16,50H,4-5,10,17-18H2,1-3H3,(H,48,49)
InChIKeyWZIITOKEOCBBTO-UHFFFAOYSA-N
MW746.63 g/mol
LogP8.28
Rot. Bonds13

About 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 23641696) has the molecular formula C34H31F9N4O5 and a molecular weight of 746.63 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
PubChem CID23641696
Molecular FormulaC34H31F9N4O5
Molecular Weight746.63 g/mol
Exact Mass746.22
IUPAC Name4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCOc1ccc(C(C)(C)O)nc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1
InChIInChI=1S/C34H31F9N4O5/c1-31(2,50)27-9-8-26(51-3)29(46-27)25-7-6-21(32(35,36)37)13-20(25)18-47(30-44-15-24(16-45-30)52-10-4-5-28(48)49)17-19-11-22(33(38,39)40)14-23(12-19)34(41,42)43/h6-9,11-16,50H,4-5,10,17-18H2,1-3H3,(H,48,49)
InChIKeyWZIITOKEOCBBTO-UHFFFAOYSA-N
XLogP8.28
TPSA117.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.63
LogP ≤ 58.28
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-[[2-[6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-5-(trifluoromethyl)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-[[2-[6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 23641696) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.
What is the SMILES notation for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The canonical SMILES for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is COc1ccc(C(C)(C)O)nc1-c1ccc(C(F)(F)F)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-[6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The InChIKey is WZIITOKEOCBBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F9N4O5/c1-31(2,50)27-9-8-26(51-3)29(46-27)25-7-6-21(32(35,36)37)13-20(25)18-47(30-44-15-24(16-45-30)52-10-4-5-28(48)49)17-19-11-22(33(38,39)40)14-23(12-19)34(41,42)43/h6-9,11-16,50H,4-5,10,17-18H2,1-3H3,(H,48,49).
What are the key properties of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 746.63 g/mol, XLogP of 8.28, 13 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-[[2-[6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 23641696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).