4-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid

C32H33F6NO3 — CID 25270776

IUPAC4-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCCN(Cc3ccc(OC(F)(F)F)cc3)C2)c1
InChIInChI=1S/C32H33F6NO3/c1-20(2)14-29(30(40)41)26-16-24(22-7-9-27(10-8-22)31(33,34)35)15-25(17-26)23-4-3-13-39(19-23)18-21-5-11-28(12-6-21)42-32(36,37)38/h5-12,15-17,20,23,29H,3-4,13-14,18-19H2,1-2H3,(H,40,41)
InChIKeyFXAZXUNFDIBSLF-UHFFFAOYSA-N
MW593.61 g/mol
LogP8.86
Rot. Bonds9

About 4-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid

4-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (PubChem CID 25270776) has the molecular formula C32H33F6NO3 and a molecular weight of 593.61 g/mol. Its IUPAC name is 4-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
PubChem CID25270776
Molecular FormulaC32H33F6NO3
Molecular Weight593.61 g/mol
Exact Mass593.24
IUPAC Name4-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCCN(Cc3ccc(OC(F)(F)F)cc3)C2)c1
InChIInChI=1S/C32H33F6NO3/c1-20(2)14-29(30(40)41)26-16-24(22-7-9-27(10-8-22)31(33,34)35)15-25(17-26)23-4-3-13-39(19-23)18-21-5-11-28(12-6-21)42-32(36,37)38/h5-12,15-17,20,23,29H,3-4,13-14,18-19H2,1-2H3,(H,40,41)
InChIKeyFXAZXUNFDIBSLF-UHFFFAOYSA-N
XLogP8.86
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.61
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid with MolForge

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Related Compounds

2-(2''-(((Benzyloxycarbonyl)(ethyl)amino)methyl)-4''-fluoro-6-methoxybiphenyl-3-yl)acetic acid
CID 44158825
US10059667, Example 31
CID 118301853
(3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 162668378
(3S)-3-[4-[[3-methyl-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 162673875
2-(2''-(((Benzyloxycarbonyl)(ethyl)amino)methyl)-4''-(2-hydroxypropan-2-yl)-6-methoxybiphenyl-3-yl)acetic acid
CID 44158942
2-[3-[2-[[Ethyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 44159411
{2'-[(Benzyloxycarbonyl-methyl-amino)-methyl]-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl)-acetic acid
CID 44159529
{2'-[(Benzyloxycarbonyl-ethyl-amino)-methyl]-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl}-acetic acid
CID 44159530
AM-156 free acid
CID 44159646
{2'-[(Benzyloxycarbonyl-cyclobutyl-amino)-methyl]-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl}-acetic acid
CID 44159647
{2'-[(Benzyloxycarbonyl-cyclopropyl-amino)-methyl]-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl}-acetic acid
CID 44159648
2-[3-[2-[[(3,5-Difluorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 44159770

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (CID 25270776) is 4-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is CC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCCN(Cc3ccc(OC(F)(F)F)cc3)C2)c1.
What is the InChIKey of 4-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The InChIKey is FXAZXUNFDIBSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F6NO3/c1-20(2)14-29(30(40)41)26-16-24(22-7-9-27(10-8-22)31(33,34)35)15-25(17-26)23-4-3-13-39(19-23)18-21-5-11-28(12-6-21)42-32(36,37)38/h5-12,15-17,20,23,29H,3-4,13-14,18-19H2,1-2H3,(H,40,41).
What are the key properties of 4-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
4-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid has a molecular weight of 593.61 g/mol, XLogP of 8.86, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is sourced from PubChem (CID 25270776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).