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

C25H36F3NO2 — CID 53344891

IUPAC2-[(1R,3S,4R)-4-[cyclopentylmethyl(2-methylpropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
SMILESCC(C)CN(CC1CCCC1)[C@@H]1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H36F3NO2/c1-17(2)15-29(16-18-5-3-4-6-18)23-12-7-19(14-24(30)31)13-22(23)20-8-10-21(11-9-20)25(26,27)28/h8-11,17-19,22-23H,3-7,12-16H2,1-2H3,(H,30,31)/t19-,22+,23-/m1/s1
InChIKeyARJXWBZITDOWBE-WTIAFYNJSA-N
MW439.56 g/mol
LogP6.58
Rot. Bonds8

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

2-[(1R,3S,4R)-4-[cyclopentylmethyl(2-methylpropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid (PubChem CID 53344891) has the molecular formula C25H36F3NO2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[(1R,3S,4R)-4-[cyclopentylmethyl(2-methylpropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3S,4R)-4-[cyclopentylmethyl(2-methylpropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
PubChem CID53344891
Molecular FormulaC25H36F3NO2
Molecular Weight439.56 g/mol
Exact Mass439.27
IUPAC Name2-[(1R,3S,4R)-4-[cyclopentylmethyl(2-methylpropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
SMILESCC(C)CN(CC1CCCC1)[C@@H]1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H36F3NO2/c1-17(2)15-29(16-18-5-3-4-6-18)23-12-7-19(14-24(30)31)13-22(23)20-8-10-21(11-9-20)25(26,27)28/h8-11,17-19,22-23H,3-7,12-16H2,1-2H3,(H,30,31)/t19-,22+,23-/m1/s1
InChIKeyARJXWBZITDOWBE-WTIAFYNJSA-N
XLogP6.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 56.58
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-[cyclopentylmethyl(2-methylpropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[(1R,3S,4R)-4-[cyclopentylmethyl(2-methylpropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid (CID 53344891) is 2-[(1R,3S,4R)-4-[cyclopentylmethyl(2-methylpropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1R,3S,4R)-4-[cyclopentylmethyl(2-methylpropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[(1R,3S,4R)-4-[cyclopentylmethyl(2-methylpropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid is CC(C)CN(CC1CCCC1)[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-[cyclopentylmethyl(2-methylpropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The InChIKey is ARJXWBZITDOWBE-WTIAFYNJSA-N. The full InChI is InChI=1S/C25H36F3NO2/c1-17(2)15-29(16-18-5-3-4-6-18)23-12-7-19(14-24(30)31)13-22(23)20-8-10-21(11-9-20)25(26,27)28/h8-11,17-19,22-23H,3-7,12-16H2,1-2H3,(H,30,31)/t19-,22+,23-/m1/s1.
What are the key properties of 2-[(1R,3S,4R)-4-[cyclopentylmethyl(2-methylpropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
2-[(1R,3S,4R)-4-[cyclopentylmethyl(2-methylpropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid has a molecular weight of 439.56 g/mol, XLogP of 6.58, 8 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-[cyclopentylmethyl(2-methylpropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 53344891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).