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

C30H40F3NO2 — CID 70192199

IUPAC2-[4-[[butyl-(4-tert-butylcyclohexyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCCCCN(Cc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C30H40F3NO2/c1-5-6-17-34(26-15-13-24(14-16-26)29(2,3)4)20-23-8-7-21(19-28(35)36)18-27(23)22-9-11-25(12-10-22)30(31,32)33/h7-12,18,24,26H,5-6,13-17,19-20H2,1-4H3,(H,35,36)
InChIKeyCMOZZIPTHKTTDH-UHFFFAOYSA-N
MW503.65 g/mol
LogP8.21
Rot. Bonds9

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

2-[4-[[butyl-(4-tert-butylcyclohexyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid (PubChem CID 70192199) has the molecular formula C30H40F3NO2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 2-[4-[[butyl-(4-tert-butylcyclohexyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[butyl-(4-tert-butylcyclohexyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
PubChem CID70192199
Molecular FormulaC30H40F3NO2
Molecular Weight503.65 g/mol
Exact Mass503.30
IUPAC Name2-[4-[[butyl-(4-tert-butylcyclohexyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCCCCN(Cc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C30H40F3NO2/c1-5-6-17-34(26-15-13-24(14-16-26)29(2,3)4)20-23-8-7-21(19-28(35)36)18-27(23)22-9-11-25(12-10-22)30(31,32)33/h7-12,18,24,26H,5-6,13-17,19-20H2,1-4H3,(H,35,36)
InChIKeyCMOZZIPTHKTTDH-UHFFFAOYSA-N
XLogP8.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2S,3R)-4,4-difluoro-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
CID 24963621
4-Methyl-2-[3-[1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25229643
4-Methyl-2-[3-[[3-methylbutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25266244
4-Methyl-2-{4'-trifluoromethyl-5-[6-trifluoromethyl-1-(4-trifluoromethyl-benzyl)-piperidin-2-yl]-biphenyl-3-yl}-pentanoic acid
CID 25268344
4-Methyl-2-[3-[1-methyl-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25269062
(alphaR)-alpha-Methyl-4'-(trifluoromethyl)-6-[(R)-alpha-(4-methylpiperidino)-4-fluorobenzyl]biphenyl-3-acetic acid
CID 53493001
2-[4-[3,3-Dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 54768039
2-[4-[4-Methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57390156
2-[4-[Cyclohexyl-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57400608
2-[4-[2-Cyclohexyl-1-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57400609
2-[3-(4-Tert-butylphenyl)-4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]acetic acid
CID 68414302
6-[(4-Fluorophenyl)(4-methyl-1-piperidinyl)methyl]-a-methyl-4'-(trifluoromethyl)-[1,1'-biphenyl]-3-acetic acid
CID 68414868

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[butyl-(4-tert-butylcyclohexyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[butyl-(4-tert-butylcyclohexyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid (CID 70192199) is 2-[4-[[butyl-(4-tert-butylcyclohexyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[butyl-(4-tert-butylcyclohexyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[butyl-(4-tert-butylcyclohexyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid is CCCCN(Cc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1)C1CCC(C(C)(C)C)CC1.
What is the InChIKey of 2-[4-[[butyl-(4-tert-butylcyclohexyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The InChIKey is CMOZZIPTHKTTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F3NO2/c1-5-6-17-34(26-15-13-24(14-16-26)29(2,3)4)20-23-8-7-21(19-28(35)36)18-27(23)22-9-11-25(12-10-22)30(31,32)33/h7-12,18,24,26H,5-6,13-17,19-20H2,1-4H3,(H,35,36).
What are the key properties of 2-[4-[[butyl-(4-tert-butylcyclohexyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
2-[4-[[butyl-(4-tert-butylcyclohexyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid has a molecular weight of 503.65 g/mol, XLogP of 8.21, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[butyl-(4-tert-butylcyclohexyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 70192199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).