3-[4-[4-[[2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]-2-methylbenzoyl]phenyl]propanoic acid

C39H46F3NO6 — CID 176886542

IUPAC3-[4-[4-[[2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]-2-methylbenzoyl]phenyl]propanoic acid
SMILESCOc1ccc(C2(CCN(Cc3ccc(C(=O)c4ccc(CCC(=O)O)cc4)c(C)c3)C(=O)C(C)(C)C(F)(F)F)CCOC(C)(C)C2)cc1
InChIInChI=1S/C39H46F3NO6/c1-26-23-28(9-17-32(26)34(46)29-11-7-27(8-12-29)10-18-33(44)45)24-43(35(47)37(4,5)39(40,41)42)21-19-38(20-22-49-36(2,3)25-38)30-13-15-31(48-6)16-14-30/h7-9,11-17,23H,10,18-22,24-25H2,1-6H3,(H,44,45)
InChIKeyKNKFIDOGYKOSEB-UHFFFAOYSA-N
MW681.79 g/mol
LogP8.09
Rot. Bonds13

About 3-[4-[4-[[2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]-2-methylbenzoyl]phenyl]propanoic acid

3-[4-[4-[[2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]-2-methylbenzoyl]phenyl]propanoic acid (PubChem CID 176886542) has the molecular formula C39H46F3NO6 and a molecular weight of 681.79 g/mol. Its IUPAC name is 3-[4-[4-[[2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]-2-methylbenzoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[[2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]-2-methylbenzoyl]phenyl]propanoic acid
PubChem CID176886542
Molecular FormulaC39H46F3NO6
Molecular Weight681.79 g/mol
Exact Mass681.33
IUPAC Name3-[4-[4-[[2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]-2-methylbenzoyl]phenyl]propanoic acid
SMILESCOc1ccc(C2(CCN(Cc3ccc(C(=O)c4ccc(CCC(=O)O)cc4)c(C)c3)C(=O)C(C)(C)C(F)(F)F)CCOC(C)(C)C2)cc1
InChIInChI=1S/C39H46F3NO6/c1-26-23-28(9-17-32(26)34(46)29-11-7-27(8-12-29)10-18-33(44)45)24-43(35(47)37(4,5)39(40,41)42)21-19-38(20-22-49-36(2,3)25-38)30-13-15-31(48-6)16-14-30/h7-9,11-17,23H,10,18-22,24-25H2,1-6H3,(H,44,45)
InChIKeyKNKFIDOGYKOSEB-UHFFFAOYSA-N
XLogP8.09
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.79
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[4-[[2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]-2-methylbenzoyl]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]-2-methylbenzoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-[[2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]-2-methylbenzoyl]phenyl]propanoic acid (CID 176886542) is 3-[4-[4-[[2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]-2-methylbenzoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[[2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]-2-methylbenzoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-[[2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]-2-methylbenzoyl]phenyl]propanoic acid is COc1ccc(C2(CCN(Cc3ccc(C(=O)c4ccc(CCC(=O)O)cc4)c(C)c3)C(=O)C(C)(C)C(F)(F)F)CCOC(C)(C)C2)cc1.
What is the InChIKey of 3-[4-[4-[[2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]-2-methylbenzoyl]phenyl]propanoic acid?
The InChIKey is KNKFIDOGYKOSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46F3NO6/c1-26-23-28(9-17-32(26)34(46)29-11-7-27(8-12-29)10-18-33(44)45)24-43(35(47)37(4,5)39(40,41)42)21-19-38(20-22-49-36(2,3)25-38)30-13-15-31(48-6)16-14-30/h7-9,11-17,23H,10,18-22,24-25H2,1-6H3,(H,44,45).
What are the key properties of 3-[4-[4-[[2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]-2-methylbenzoyl]phenyl]propanoic acid?
3-[4-[4-[[2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]-2-methylbenzoyl]phenyl]propanoic acid has a molecular weight of 681.79 g/mol, XLogP of 8.09, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]-2-methylbenzoyl]phenyl]propanoic acid is sourced from PubChem (CID 176886542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).