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

C35H33F9N4O5 — CID 23641532

IUPAC4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-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)ccc2OC)cc1C(F)(F)F
InChIInChI=1S/C35H33F9N4O5/c1-19(2)27-7-8-28(51-3)31(47-27)25-14-26(35(42,43)44)29(52-4)12-21(25)18-48(32-45-15-24(16-46-32)53-9-5-6-30(49)50)17-20-10-22(33(36,37)38)13-23(11-20)34(39,40)41/h7-8,10-16,19H,5-6,9,17-18H2,1-4H3,(H,49,50)
InChIKeyIXFBGBNIQNWSKT-UHFFFAOYSA-N
MW760.65 g/mol
LogP9.19
Rot. Bonds14

About 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-4-(trifluoromethyl)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)-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 23641532) has the molecular formula C35H33F9N4O5 and a molecular weight of 760.65 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)-4-(trifluoromethyl)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)-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
PubChem CID23641532
Molecular FormulaC35H33F9N4O5
Molecular Weight760.65 g/mol
Exact Mass760.23
IUPAC Name4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-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)ccc2OC)cc1C(F)(F)F
InChIInChI=1S/C35H33F9N4O5/c1-19(2)27-7-8-28(51-3)31(47-27)25-14-26(35(42,43)44)29(52-4)12-21(25)18-48(32-45-15-24(16-46-32)53-9-5-6-30(49)50)17-20-10-22(33(36,37)38)13-23(11-20)34(39,40)41/h7-8,10-16,19H,5-6,9,17-18H2,1-4H3,(H,49,50)
InChIKeyIXFBGBNIQNWSKT-UHFFFAOYSA-N
XLogP9.19
TPSA106.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.65
LogP ≤ 59.19
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)-4-(trifluoromethyl)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)-4-(trifluoromethyl)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)-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 23641532) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-4-(trifluoromethyl)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)-4-(trifluoromethyl)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)-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)ccc2OC)cc1C(F)(F)F.
What is the InChIKey of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The InChIKey is IXFBGBNIQNWSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F9N4O5/c1-19(2)27-7-8-28(51-3)31(47-27)25-14-26(35(42,43)44)29(52-4)12-21(25)18-48(32-45-15-24(16-46-32)53-9-5-6-30(49)50)17-20-10-22(33(36,37)38)13-23(11-20)34(39,40)41/h7-8,10-16,19H,5-6,9,17-18H2,1-4H3,(H,49,50).
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)-4-(trifluoromethyl)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)-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 760.65 g/mol, XLogP of 9.19, 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)-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 23641532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).