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

C34H34F6N4O4 — CID 16678134

IUPAC4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-(2-methoxy-5-propan-2-ylphenyl)-6-methyl-2-pyridinyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCOc1ccc(C(C)C)cc1-c1ccc(C)nc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1
InChIInChI=1S/C34H34F6N4O4/c1-20(2)23-8-10-30(47-4)28(14-23)27-9-7-21(3)43-29(27)19-44(32-41-16-26(17-42-32)48-11-5-6-31(45)46)18-22-12-24(33(35,36)37)15-25(13-22)34(38,39)40/h7-10,12-17,20H,5-6,11,18-19H2,1-4H3,(H,45,46)
InChIKeyHRRPWNBYKNZQBF-UHFFFAOYSA-N
MW676.66 g/mol
LogP8.47
Rot. Bonds13

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

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-(2-methoxy-5-propan-2-ylphenyl)-6-methyl-2-pyridinyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 16678134) has the molecular formula C34H34F6N4O4 and a molecular weight of 676.66 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-(2-methoxy-5-propan-2-ylphenyl)-6-methyl-2-pyridinyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-(2-methoxy-5-propan-2-ylphenyl)-6-methyl-2-pyridinyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
PubChem CID16678134
Molecular FormulaC34H34F6N4O4
Molecular Weight676.66 g/mol
Exact Mass676.25
IUPAC Name4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-(2-methoxy-5-propan-2-ylphenyl)-6-methyl-2-pyridinyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCOc1ccc(C(C)C)cc1-c1ccc(C)nc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1
InChIInChI=1S/C34H34F6N4O4/c1-20(2)23-8-10-30(47-4)28(14-23)27-9-7-21(3)43-29(27)19-44(32-41-16-26(17-42-32)48-11-5-6-31(45)46)18-22-12-24(33(35,36)37)15-25(13-22)34(38,39)40/h7-10,12-17,20H,5-6,11,18-19H2,1-4H3,(H,45,46)
InChIKeyHRRPWNBYKNZQBF-UHFFFAOYSA-N
XLogP8.47
TPSA97.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.66
LogP ≤ 58.47
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-[[3-(2-methoxy-5-propan-2-ylphenyl)-6-methyl-2-pyridinyl]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-[[3-(2-methoxy-5-propan-2-ylphenyl)-6-methyl-2-pyridinyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-(2-methoxy-5-propan-2-ylphenyl)-6-methyl-2-pyridinyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 16678134) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-(2-methoxy-5-propan-2-ylphenyl)-6-methyl-2-pyridinyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.
What is the SMILES notation for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-(2-methoxy-5-propan-2-ylphenyl)-6-methyl-2-pyridinyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The canonical SMILES for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-(2-methoxy-5-propan-2-ylphenyl)-6-methyl-2-pyridinyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is COc1ccc(C(C)C)cc1-c1ccc(C)nc1CN(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-[[3-(2-methoxy-5-propan-2-ylphenyl)-6-methyl-2-pyridinyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The InChIKey is HRRPWNBYKNZQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F6N4O4/c1-20(2)23-8-10-30(47-4)28(14-23)27-9-7-21(3)43-29(27)19-44(32-41-16-26(17-42-32)48-11-5-6-31(45)46)18-22-12-24(33(35,36)37)15-25(13-22)34(38,39)40/h7-10,12-17,20H,5-6,11,18-19H2,1-4H3,(H,45,46).
What are the key properties of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-(2-methoxy-5-propan-2-ylphenyl)-6-methyl-2-pyridinyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-(2-methoxy-5-propan-2-ylphenyl)-6-methyl-2-pyridinyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 676.66 g/mol, XLogP of 8.47, 13 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-[[3-(2-methoxy-5-propan-2-ylphenyl)-6-methyl-2-pyridinyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 16678134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).