2-[(1R,3S,4R)-4-[2-cyclohexylethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid

C28H42F3NO2 — CID 53346408

IUPAC2-[(1R,3S,4R)-4-[2-cyclohexylethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
SMILESCC(C)CCN(CCC1CCCCC1)[C@@H]1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H42F3NO2/c1-20(2)14-16-32(17-15-21-6-4-3-5-7-21)26-13-8-22(19-27(33)34)18-25(26)23-9-11-24(12-10-23)28(29,30)31/h9-12,20-22,25-26H,3-8,13-19H2,1-2H3,(H,33,34)/t22-,25+,26-/m1/s1
InChIKeyLTYMZWMYLAICQS-ZSQFBXSQSA-N
MW481.64 g/mol
LogP7.75
Rot. Bonds10

About 2-[(1R,3S,4R)-4-[2-cyclohexylethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid

2-[(1R,3S,4R)-4-[2-cyclohexylethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid (PubChem CID 53346408) has the molecular formula C28H42F3NO2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 2-[(1R,3S,4R)-4-[2-cyclohexylethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3S,4R)-4-[2-cyclohexylethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
PubChem CID53346408
Molecular FormulaC28H42F3NO2
Molecular Weight481.64 g/mol
Exact Mass481.32
IUPAC Name2-[(1R,3S,4R)-4-[2-cyclohexylethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
SMILESCC(C)CCN(CCC1CCCCC1)[C@@H]1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H42F3NO2/c1-20(2)14-16-32(17-15-21-6-4-3-5-7-21)26-13-8-22(19-27(33)34)18-25(26)23-9-11-24(12-10-23)28(29,30)31/h9-12,20-22,25-26H,3-8,13-19H2,1-2H3,(H,33,34)/t22-,25+,26-/m1/s1
InChIKeyLTYMZWMYLAICQS-ZSQFBXSQSA-N
XLogP7.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4R)-4-[2-cyclohexylethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[(1R,3S,4R)-4-[2-cyclohexylethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid (CID 53346408) is 2-[(1R,3S,4R)-4-[2-cyclohexylethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1R,3S,4R)-4-[2-cyclohexylethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[(1R,3S,4R)-4-[2-cyclohexylethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid is CC(C)CCN(CCC1CCCCC1)[C@@H]1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(1R,3S,4R)-4-[2-cyclohexylethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The InChIKey is LTYMZWMYLAICQS-ZSQFBXSQSA-N. The full InChI is InChI=1S/C28H42F3NO2/c1-20(2)14-16-32(17-15-21-6-4-3-5-7-21)26-13-8-22(19-27(33)34)18-25(26)23-9-11-24(12-10-23)28(29,30)31/h9-12,20-22,25-26H,3-8,13-19H2,1-2H3,(H,33,34)/t22-,25+,26-/m1/s1.
What are the key properties of 2-[(1R,3S,4R)-4-[2-cyclohexylethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
2-[(1R,3S,4R)-4-[2-cyclohexylethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid has a molecular weight of 481.64 g/mol, XLogP of 7.75, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,4R)-4-[2-cyclohexylethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 53346408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).