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

C35H33F9N4O6 — CID 23641582

IUPAC4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-5-methoxy-4-(trifluoromethyl)phenyl]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)cc1C(F)(F)F
InChIInChI=1S/C35H33F9N4O6/c1-32(2,51)28-8-7-26(52-3)30(47-28)24-14-25(35(42,43)44)27(53-4)12-20(24)18-48(31-45-15-23(16-46-31)54-9-5-6-29(49)50)17-19-10-21(33(36,37)38)13-22(11-19)34(39,40)41/h7-8,10-16,51H,5-6,9,17-18H2,1-4H3,(H,49,50)
InChIKeyHUYLDYCQZNRXDB-UHFFFAOYSA-N
MW776.65 g/mol
LogP8.29
Rot. Bonds14

About 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-5-methoxy-4-(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-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 23641582) has the molecular formula C35H33F9N4O6 and a molecular weight of 776.65 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-methoxy-4-(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-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
PubChem CID23641582
Molecular FormulaC35H33F9N4O6
Molecular Weight776.65 g/mol
Exact Mass776.23
IUPAC Name4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-5-methoxy-4-(trifluoromethyl)phenyl]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)cc1C(F)(F)F
InChIInChI=1S/C35H33F9N4O6/c1-32(2,51)28-8-7-26(52-3)30(47-28)24-14-25(35(42,43)44)27(53-4)12-20(24)18-48(31-45-15-23(16-46-31)54-9-5-6-29(49)50)17-19-10-21(33(36,37)38)13-22(11-19)34(39,40)41/h7-8,10-16,51H,5-6,9,17-18H2,1-4H3,(H,49,50)
InChIKeyHUYLDYCQZNRXDB-UHFFFAOYSA-N
XLogP8.29
TPSA127.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.65
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid with MolForge

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Related Compounds

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
4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[2-(trifluoromethyl)-4-pyridinyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 164612029
4-[3-[2-(dimethylamino)-4-[[(4S,5S)-4-methyl-2-oxo-5-[6-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 164624931
(3R,4R)-3-ethoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 118681077
(3S,4S)-3-ethoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 118681086
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
4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[2-(5-cyclopentyl-2-methoxyphenyl)-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23641317
4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(3-methoxy-6-propan-2-ylpyridin-2-yl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23641319
4-(2-{(3-Cyano-5-trifluoromethyl-benzyl)-[2-(6-isopropyl-3-methoxy-pyridin-2-yl)-4,5-dimethoxy-benzyl]-amino}-pyrimidin-5-yloxy)-butyric acid
CID 23641323
4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[2-[5-(1-ethoxyethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23641325
4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[2-[5-(hydroxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23641327
4-[2-[[2-(5-Acetamido-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23641331

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-methoxy-4-(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-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 23641582) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-5-methoxy-4-(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-methoxy-4-(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-methoxy-4-(trifluoromethyl)phenyl]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)cc1C(F)(F)F.
What is the InChIKey of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The InChIKey is HUYLDYCQZNRXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F9N4O6/c1-32(2,51)28-8-7-26(52-3)30(47-28)24-14-25(35(42,43)44)27(53-4)12-20(24)18-48(31-45-15-23(16-46-31)54-9-5-6-29(49)50)17-19-10-21(33(36,37)38)13-22(11-19)34(39,40)41/h7-8,10-16,51H,5-6,9,17-18H2,1-4H3,(H,49,50).
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-methoxy-4-(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-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 776.65 g/mol, XLogP of 8.29, 14 rotatable bonds, 2 hydrogen bond donors, and 9 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-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 23641582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).