2-[4-methoxy-3-[2-[[methoxycarbonyl(2-phenylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid

C27H26F3NO5 — CID 56924870

IUPAC2-[4-methoxy-3-[2-[[methoxycarbonyl(2-phenylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCOC(=O)N(CCc1ccccc1)Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC
InChIInChI=1S/C27H26F3NO5/c1-35-24-11-8-19(15-25(32)33)14-23(24)22-10-9-21(27(28,29)30)16-20(22)17-31(26(34)36-2)13-12-18-6-4-3-5-7-18/h3-11,14,16H,12-13,15,17H2,1-2H3,(H,32,33)
InChIKeyIBQCEFHVBCTAEA-UHFFFAOYSA-N
MW501.50 g/mol
LogP5.82
Rot. Bonds9

About 2-[4-methoxy-3-[2-[[methoxycarbonyl(2-phenylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid

2-[4-methoxy-3-[2-[[methoxycarbonyl(2-phenylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid (PubChem CID 56924870) has the molecular formula C27H26F3NO5 and a molecular weight of 501.50 g/mol. Its IUPAC name is 2-[4-methoxy-3-[2-[[methoxycarbonyl(2-phenylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-methoxy-3-[2-[[methoxycarbonyl(2-phenylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
PubChem CID56924870
Molecular FormulaC27H26F3NO5
Molecular Weight501.50 g/mol
Exact Mass501.18
IUPAC Name2-[4-methoxy-3-[2-[[methoxycarbonyl(2-phenylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCOC(=O)N(CCc1ccccc1)Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC
InChIInChI=1S/C27H26F3NO5/c1-35-24-11-8-19(15-25(32)33)14-23(24)22-10-9-21(27(28,29)30)16-20(22)17-31(26(34)36-2)13-12-18-6-4-3-5-7-18/h3-11,14,16H,12-13,15,17H2,1-2H3,(H,32,33)
InChIKeyIBQCEFHVBCTAEA-UHFFFAOYSA-N
XLogP5.82
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.50
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-[2-[[methoxycarbonyl(2-phenylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-methoxy-3-[2-[[methoxycarbonyl(2-phenylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid (CID 56924870) is 2-[4-methoxy-3-[2-[[methoxycarbonyl(2-phenylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-methoxy-3-[2-[[methoxycarbonyl(2-phenylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-methoxy-3-[2-[[methoxycarbonyl(2-phenylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid is COC(=O)N(CCc1ccccc1)Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC.
What is the InChIKey of 2-[4-methoxy-3-[2-[[methoxycarbonyl(2-phenylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The InChIKey is IBQCEFHVBCTAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO5/c1-35-24-11-8-19(15-25(32)33)14-23(24)22-10-9-21(27(28,29)30)16-20(22)17-31(26(34)36-2)13-12-18-6-4-3-5-7-18/h3-11,14,16H,12-13,15,17H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-methoxy-3-[2-[[methoxycarbonyl(2-phenylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
2-[4-methoxy-3-[2-[[methoxycarbonyl(2-phenylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid has a molecular weight of 501.50 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-[2-[[methoxycarbonyl(2-phenylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 56924870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).