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

C35H36F6N4O7 — CID 23642018

IUPAC4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCOc1cc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c(-c2nc(C(C)(C)O)ccc2OC)cc1OC
InChIInChI=1S/C35H36F6N4O7/c1-33(2,48)29-9-8-26(49-3)31(44-29)25-15-28(51-5)27(50-4)13-21(25)19-45(32-42-16-24(17-43-32)52-10-6-7-30(46)47)18-20-11-22(34(36,37)38)14-23(12-20)35(39,40)41/h8-9,11-17,48H,6-7,10,18-19H2,1-5H3,(H,46,47)
InChIKeyXDNSTJFGBYPAMT-UHFFFAOYSA-N
MW738.68 g/mol
LogP7.28
Rot. Bonds15

About 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-4,5-dimethoxyphenyl]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]-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 23642018) has the molecular formula C35H36F6N4O7 and a molecular weight of 738.68 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-4,5-dimethoxyphenyl]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]-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
PubChem CID23642018
Molecular FormulaC35H36F6N4O7
Molecular Weight738.68 g/mol
Exact Mass738.25
IUPAC Name4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCOc1cc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c(-c2nc(C(C)(C)O)ccc2OC)cc1OC
InChIInChI=1S/C35H36F6N4O7/c1-33(2,48)29-9-8-26(49-3)31(44-29)25-15-28(51-5)27(50-4)13-21(25)19-45(32-42-16-24(17-43-32)52-10-6-7-30(46)47)18-20-11-22(34(36,37)38)14-23(12-20)35(39,40)41/h8-9,11-17,48H,6-7,10,18-19H2,1-5H3,(H,46,47)
InChIKeyXDNSTJFGBYPAMT-UHFFFAOYSA-N
XLogP7.28
TPSA136.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.68
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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]-4,5-dimethoxyphenyl]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]-4,5-dimethoxyphenyl]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]-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 23642018) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-4,5-dimethoxyphenyl]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]-4,5-dimethoxyphenyl]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]-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is COc1cc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c(-c2nc(C(C)(C)O)ccc2OC)cc1OC.
What is the InChIKey of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The InChIKey is XDNSTJFGBYPAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F6N4O7/c1-33(2,48)29-9-8-26(49-3)31(44-29)25-15-28(51-5)27(50-4)13-21(25)19-45(32-42-16-24(17-43-32)52-10-6-7-30(46)47)18-20-11-22(34(36,37)38)14-23(12-20)35(39,40)41/h8-9,11-17,48H,6-7,10,18-19H2,1-5H3,(H,46,47).
What are the key properties of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-4,5-dimethoxyphenyl]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]-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 738.68 g/mol, XLogP of 7.28, 15 rotatable bonds, 2 hydrogen bond donors, and 10 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]-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 23642018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).