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

C34H29F9N4O5 — CID 23641329

IUPAC4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[2-methoxy-5-(methylcarbamoyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCNC(=O)c1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c1
InChIInChI=1S/C34H29F9N4O5/c1-44-30(50)20-5-8-28(51-2)27(13-20)26-7-6-22(32(35,36)37)12-21(26)18-47(31-45-15-25(16-46-31)52-9-3-4-29(48)49)17-19-10-23(33(38,39)40)14-24(11-19)34(41,42)43/h5-8,10-16H,3-4,9,17-18H2,1-2H3,(H,44,50)(H,48,49)
InChIKeyOAFFGECWDAJWPZ-UHFFFAOYSA-N
MW744.61 g/mol
LogP8.02
Rot. Bonds13

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

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[2-methoxy-5-(methylcarbamoyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 23641329) has the molecular formula C34H29F9N4O5 and a molecular weight of 744.61 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[2-methoxy-5-(methylcarbamoyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[2-methoxy-5-(methylcarbamoyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
PubChem CID23641329
Molecular FormulaC34H29F9N4O5
Molecular Weight744.61 g/mol
Exact Mass744.20
IUPAC Name4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[2-methoxy-5-(methylcarbamoyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCNC(=O)c1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c1
InChIInChI=1S/C34H29F9N4O5/c1-44-30(50)20-5-8-28(51-2)27(13-20)26-7-6-22(32(35,36)37)12-21(26)18-47(31-45-15-25(16-46-31)52-9-3-4-29(48)49)17-19-10-23(33(38,39)40)14-24(11-19)34(41,42)43/h5-8,10-16H,3-4,9,17-18H2,1-2H3,(H,44,50)(H,48,49)
InChIKeyOAFFGECWDAJWPZ-UHFFFAOYSA-N
XLogP8.02
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.61
LogP ≤ 58.02
H-Bond Donors ≤ 52
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-(methylcarbamoyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid with MolForge

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Related Compounds

(2r)-2-Benzyl-3-[4-Propoxy-3-({[4-(Pyrimidin-2-Yl)benzoyl]amino}methyl)phenyl]propanoic Acid
CID 56929500
2-(2''-((N-ethylcyclopropanecarboxamido)methyl)-6-methoxy-4''-(5-methoxypyrimidin-2-yl)biphenyl-3-yl)acetic acid
CID 53323126
4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 134156122
2-Benzyl-3-[4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid
CID 76461182
4-[3-[2-(dimethylamino)-4-[[(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 164613495
4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(dimethylamino)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 164614566
4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 164621553
4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methoxypyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 164628775
3-[[4-[1-[5-(4-Phenoxyphenyl)pyrimidin-2-yl]oxypentyl]benzoyl]amino]propanoic acid
CID 145982299
Methyl 4-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate
CID 45165572
(2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyrimidin-5-ylbenzoyl)amino]methyl]phenyl]propanoic acid
CID 71582885
US10188653, Example 9
CID 118366170

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[2-methoxy-5-(methylcarbamoyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[2-methoxy-5-(methylcarbamoyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 23641329) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[2-methoxy-5-(methylcarbamoyl)phenyl]-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-[2-methoxy-5-(methylcarbamoyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The canonical SMILES for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[2-methoxy-5-(methylcarbamoyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is CNC(=O)c1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(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-[[2-[2-methoxy-5-(methylcarbamoyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The InChIKey is OAFFGECWDAJWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F9N4O5/c1-44-30(50)20-5-8-28(51-2)27(13-20)26-7-6-22(32(35,36)37)12-21(26)18-47(31-45-15-25(16-46-31)52-9-3-4-29(48)49)17-19-10-23(33(38,39)40)14-24(11-19)34(41,42)43/h5-8,10-16H,3-4,9,17-18H2,1-2H3,(H,44,50)(H,48,49).
What are the key properties of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[2-methoxy-5-(methylcarbamoyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[2-methoxy-5-(methylcarbamoyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 744.61 g/mol, XLogP of 8.02, 13 rotatable bonds, 2 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-(methylcarbamoyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 23641329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).