3-[[4-[3,3-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid

C29H31F3N2O4 — CID 59518152

IUPAC3-[[4-[3,3-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid
SMILESCc1cc(OC(CC(C)(C)C)c2ccc(C(=O)NCCC(=O)O)cc2)cnc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H31F3N2O4/c1-18-15-23(17-34-26(18)20-9-11-22(12-10-20)29(30,31)32)38-24(16-28(2,3)4)19-5-7-21(8-6-19)27(37)33-14-13-25(35)36/h5-12,15,17,24H,13-14,16H2,1-4H3,(H,33,37)(H,35,36)
InChIKeyZLURNTPCHNIJHF-UHFFFAOYSA-N
MW528.57 g/mol
LogP6.84
Rot. Bonds9

About 3-[[4-[3,3-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid

3-[[4-[3,3-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid (PubChem CID 59518152) has the molecular formula C29H31F3N2O4 and a molecular weight of 528.57 g/mol. Its IUPAC name is 3-[[4-[3,3-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[3,3-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid
PubChem CID59518152
Molecular FormulaC29H31F3N2O4
Molecular Weight528.57 g/mol
Exact Mass528.22
IUPAC Name3-[[4-[3,3-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid
SMILESCc1cc(OC(CC(C)(C)C)c2ccc(C(=O)NCCC(=O)O)cc2)cnc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H31F3N2O4/c1-18-15-23(17-34-26(18)20-9-11-22(12-10-20)29(30,31)32)38-24(16-28(2,3)4)19-5-7-21(8-6-19)27(37)33-14-13-25(35)36/h5-12,15,17,24H,13-14,16H2,1-4H3,(H,33,37)(H,35,36)
InChIKeyZLURNTPCHNIJHF-UHFFFAOYSA-N
XLogP6.84
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.57
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3,3-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[3,3-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid (CID 59518152) is 3-[[4-[3,3-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[3,3-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[3,3-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid is Cc1cc(OC(CC(C)(C)C)c2ccc(C(=O)NCCC(=O)O)cc2)cnc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[[4-[3,3-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid?
The InChIKey is ZLURNTPCHNIJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N2O4/c1-18-15-23(17-34-26(18)20-9-11-22(12-10-20)29(30,31)32)38-24(16-28(2,3)4)19-5-7-21(8-6-19)27(37)33-14-13-25(35)36/h5-12,15,17,24H,13-14,16H2,1-4H3,(H,33,37)(H,35,36).
What are the key properties of 3-[[4-[3,3-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid?
3-[[4-[3,3-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid has a molecular weight of 528.57 g/mol, XLogP of 6.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3,3-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59518152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).