2-ethyl-3-[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]pentanoic acid

C23H28F3NO3 — CID 68889136

IUPAC2-ethyl-3-[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]pentanoic acid
SMILESCCC(C(=O)O)C(CC)c1ccc(OC)c(CNCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C23H28F3NO3/c1-4-19(20(5-2)22(28)29)16-8-11-21(30-3)17(12-16)14-27-13-15-6-9-18(10-7-15)23(24,25)26/h6-12,19-20,27H,4-5,13-14H2,1-3H3,(H,28,29)
InChIKeyBJTIYMCHEFHHIO-UHFFFAOYSA-N
MW423.48 g/mol
LogP5.61
Rot. Bonds10

About 2-ethyl-3-[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]pentanoic acid

2-ethyl-3-[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]pentanoic acid (PubChem CID 68889136) has the molecular formula C23H28F3NO3 and a molecular weight of 423.48 g/mol. Its IUPAC name is 2-ethyl-3-[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name2-ethyl-3-[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]pentanoic acid
PubChem CID68889136
Molecular FormulaC23H28F3NO3
Molecular Weight423.48 g/mol
Exact Mass423.20
IUPAC Name2-ethyl-3-[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]pentanoic acid
SMILESCCC(C(=O)O)C(CC)c1ccc(OC)c(CNCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C23H28F3NO3/c1-4-19(20(5-2)22(28)29)16-8-11-21(30-3)17(12-16)14-27-13-15-6-9-18(10-7-15)23(24,25)26/h6-12,19-20,27H,4-5,13-14H2,1-3H3,(H,28,29)
InChIKeyBJTIYMCHEFHHIO-UHFFFAOYSA-N
XLogP5.61
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]pentanoic acid?
The IUPAC name of 2-ethyl-3-[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]pentanoic acid (CID 68889136) is 2-ethyl-3-[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]pentanoic acid.
What is the SMILES notation for 2-ethyl-3-[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]pentanoic acid?
The canonical SMILES for 2-ethyl-3-[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]pentanoic acid is CCC(C(=O)O)C(CC)c1ccc(OC)c(CNCc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-ethyl-3-[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]pentanoic acid?
The InChIKey is BJTIYMCHEFHHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3NO3/c1-4-19(20(5-2)22(28)29)16-8-11-21(30-3)17(12-16)14-27-13-15-6-9-18(10-7-15)23(24,25)26/h6-12,19-20,27H,4-5,13-14H2,1-3H3,(H,28,29).
What are the key properties of 2-ethyl-3-[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]pentanoic acid?
2-ethyl-3-[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]pentanoic acid has a molecular weight of 423.48 g/mol, XLogP of 5.61, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]pentanoic acid is sourced from PubChem (CID 68889136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).