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

C34H34F6N4O5 — CID 23642081

IUPAC4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCOc1ccc(-c2nc(C(C)C)ccc2OC)c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c1
InChIInChI=1S/C34H34F6N4O5/c1-20(2)28-9-10-29(48-4)31(43-28)27-8-7-25(47-3)14-22(27)19-44(32-41-16-26(17-42-32)49-11-5-6-30(45)46)18-21-12-23(33(35,36)37)15-24(13-21)34(38,39)40/h7-10,12-17,20H,5-6,11,18-19H2,1-4H3,(H,45,46)
InChIKeyMLSWKUUZWSCTNR-UHFFFAOYSA-N
MW692.66 g/mol
LogP8.17
Rot. Bonds14

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

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 23642081) has the molecular formula C34H34F6N4O5 and a molecular weight of 692.66 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
PubChem CID23642081
Molecular FormulaC34H34F6N4O5
Molecular Weight692.66 g/mol
Exact Mass692.24
IUPAC Name4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCOc1ccc(-c2nc(C(C)C)ccc2OC)c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c1
InChIInChI=1S/C34H34F6N4O5/c1-20(2)28-9-10-29(48-4)31(43-28)27-8-7-25(47-3)14-22(27)19-44(32-41-16-26(17-42-32)49-11-5-6-30(45)46)18-21-12-23(33(35,36)37)15-24(13-21)34(38,39)40/h7-10,12-17,20H,5-6,11,18-19H2,1-4H3,(H,45,46)
InChIKeyMLSWKUUZWSCTNR-UHFFFAOYSA-N
XLogP8.17
TPSA106.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.66
LogP ≤ 58.17
H-Bond Donors ≤ 51
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-methoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)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-methoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 23642081) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.
What is the SMILES notation for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The canonical SMILES for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is COc1ccc(-c2nc(C(C)C)ccc2OC)c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c1.
What is the InChIKey of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The InChIKey is MLSWKUUZWSCTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F6N4O5/c1-20(2)28-9-10-29(48-4)31(43-28)27-8-7-25(47-3)14-22(27)19-44(32-41-16-26(17-42-32)49-11-5-6-30(45)46)18-21-12-23(33(35,36)37)15-24(13-21)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-[[5-methoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 692.66 g/mol, XLogP of 8.17, 14 rotatable bonds, 1 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-methoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 23642081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).