2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetic acid

C30H41F3N2O2 — CID 57393664

IUPAC2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetic acid
SMILESCC(C)CCN(Cc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)nc1)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C30H41F3N2O2/c1-20(2)14-15-35(25-11-9-24(10-12-25)29(3,4)5)19-23-7-6-21(17-28(36)37)16-26(23)22-8-13-27(34-18-22)30(31,32)33/h6-8,13,16,18,20,24-25H,9-12,14-15,17,19H2,1-5H3,(H,36,37)
InChIKeySCISIXLJAOMSKW-UHFFFAOYSA-N
MW518.66 g/mol
LogP7.85
Rot. Bonds9

About 2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetic acid

2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetic acid (PubChem CID 57393664) has the molecular formula C30H41F3N2O2 and a molecular weight of 518.66 g/mol. Its IUPAC name is 2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetic acid
PubChem CID57393664
Molecular FormulaC30H41F3N2O2
Molecular Weight518.66 g/mol
Exact Mass518.31
IUPAC Name2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetic acid
SMILESCC(C)CCN(Cc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)nc1)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C30H41F3N2O2/c1-20(2)14-15-35(25-11-9-24(10-12-25)29(3,4)5)19-23-7-6-21(17-28(36)37)16-26(23)22-8-13-27(34-18-22)30(31,32)33/h6-8,13,16,18,20,24-25H,9-12,14-15,17,19H2,1-5H3,(H,36,37)
InChIKeySCISIXLJAOMSKW-UHFFFAOYSA-N
XLogP7.85
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetic acid with MolForge

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Related Compounds

6-[2-Methyl-4-[alpha,alpha-diethyl-3-methyl-4-[(E)-3-ethyl-3-hydroxy-1-pentenyl]benzyl]phenyl]pyridine-3-acetic acid
CID 15942264
2-((2S,4R)-1-((R)-4-Methyl-1-(6-(trifluoromethyl)pyridin-3-yl)pentyl)-2-(4-(trifluoromethyl)phenyl)piperidin-4-yl)acetic acid
CID 46216679
3-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136166841
4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoic acid
CID 136166845
2-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]acetic acid
CID 136166866
2-[4-[5-[[2-[3,5-Bis(trifluoromethyl)phenyl]-3-hydroxy-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)pyridin-2-yl]cyclohexyl]acetic acid
CID 118509743
2-[4-[(4-Methylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 71461771
trans-(1S,2S)-2-[4-[4-[[cyclobutanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 91800546
2-[6-[2-[[Cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indolizin-8-yl]acetic acid
CID 118715124
7-[4-(Pyridin-2-ylmethyl)phenyl]heptanoic acid
CID 15667407
3-[4-[2-[2-(2-Methylphenyl)-4-pyridinyl]ethynyl]phenyl]propanoic acid
CID 54757735
3-[17-(5-Fluoropyridin-3-yl)estra-1,3,5(10),16-tetraen-3-yl]propanoic acid
CID 72946351

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetic acid (CID 57393664) is 2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetic acid is CC(C)CCN(Cc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)nc1)C1CCC(C(C)(C)C)CC1.
What is the InChIKey of 2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetic acid?
The InChIKey is SCISIXLJAOMSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F3N2O2/c1-20(2)14-15-35(25-11-9-24(10-12-25)29(3,4)5)19-23-7-6-21(17-28(36)37)16-26(23)22-8-13-27(34-18-22)30(31,32)33/h6-8,13,16,18,20,24-25H,9-12,14-15,17,19H2,1-5H3,(H,36,37).
What are the key properties of 2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetic acid?
2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetic acid has a molecular weight of 518.66 g/mol, XLogP of 7.85, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetic acid is sourced from PubChem (CID 57393664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).