2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid

C31H42F3NO2 — CID 57393663

IUPAC2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCC(C)CCN(Cc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C31H42F3NO2/c1-21(2)16-17-35(27-14-12-25(13-15-27)30(3,4)5)20-24-7-6-22(19-29(36)37)18-28(24)23-8-10-26(11-9-23)31(32,33)34/h6-11,18,21,25,27H,12-17,19-20H2,1-5H3,(H,36,37)
InChIKeyLTMPJVBBIGIMPH-UHFFFAOYSA-N
MW517.68 g/mol
LogP8.45
Rot. Bonds9

About 2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid

2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid (PubChem CID 57393663) has the molecular formula C31H42F3NO2 and a molecular weight of 517.68 g/mol. Its IUPAC name is 2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
PubChem CID57393663
Molecular FormulaC31H42F3NO2
Molecular Weight517.68 g/mol
Exact Mass517.32
IUPAC Name2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCC(C)CCN(Cc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C31H42F3NO2/c1-21(2)16-17-35(27-14-12-25(13-15-27)30(3,4)5)20-24-7-6-22(19-29(36)37)18-28(24)23-8-10-26(11-9-23)31(32,33)34/h6-11,18,21,25,27H,12-17,19-20H2,1-5H3,(H,36,37)
InChIKeyLTMPJVBBIGIMPH-UHFFFAOYSA-N
XLogP8.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.68
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid (CID 57393663) is 2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid is CC(C)CCN(Cc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1)C1CCC(C(C)(C)C)CC1.
What is the InChIKey of 2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The InChIKey is LTMPJVBBIGIMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F3NO2/c1-21(2)16-17-35(27-14-12-25(13-15-27)30(3,4)5)20-24-7-6-22(19-29(36)37)18-28(24)23-8-10-26(11-9-23)31(32,33)34/h6-11,18,21,25,27H,12-17,19-20H2,1-5H3,(H,36,37).
What are the key properties of 2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid has a molecular weight of 517.68 g/mol, XLogP of 8.45, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 57393663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).