2-[3-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenyl]phenyl]acetic acid

C36H44F3NO4 — CID 176886503

IUPAC2-[3-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenyl]phenyl]acetic acid
SMILESCOc1ccc([C@]2(CCN(Cc3ccc(-c4cccc(CC(=O)O)c4)cc3)CC(C)(C)C(F)(F)F)CCOC(C)(C)C2)cc1
InChIInChI=1S/C36H44F3NO4/c1-33(2,36(37,38)39)25-40(23-26-9-11-28(12-10-26)29-8-6-7-27(21-29)22-32(41)42)19-17-35(18-20-44-34(3,4)24-35)30-13-15-31(43-5)16-14-30/h6-16,21H,17-20,22-25H2,1-5H3,(H,41,42)/t35-/m1/s1
InChIKeyICEYWLOOHDTNFN-PGUFJCEWSA-N
MW611.75 g/mol
LogP8.30
Rot. Bonds12

About 2-[3-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenyl]phenyl]acetic acid

2-[3-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenyl]phenyl]acetic acid (PubChem CID 176886503) has the molecular formula C36H44F3NO4 and a molecular weight of 611.75 g/mol. Its IUPAC name is 2-[3-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenyl]phenyl]acetic acid
PubChem CID176886503
Molecular FormulaC36H44F3NO4
Molecular Weight611.75 g/mol
Exact Mass611.32
IUPAC Name2-[3-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenyl]phenyl]acetic acid
SMILESCOc1ccc([C@]2(CCN(Cc3ccc(-c4cccc(CC(=O)O)c4)cc3)CC(C)(C)C(F)(F)F)CCOC(C)(C)C2)cc1
InChIInChI=1S/C36H44F3NO4/c1-33(2,36(37,38)39)25-40(23-26-9-11-28(12-10-26)29-8-6-7-27(21-29)22-32(41)42)19-17-35(18-20-44-34(3,4)24-35)30-13-15-31(43-5)16-14-30/h6-16,21H,17-20,22-25H2,1-5H3,(H,41,42)/t35-/m1/s1
InChIKeyICEYWLOOHDTNFN-PGUFJCEWSA-N
XLogP8.30
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.75
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenyl]phenyl]acetic acid with MolForge

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Related Compounds

LY-2881835
CID 51049992
2-(2''-(((Benzyloxycarbonyl)(ethyl)amino)methyl)-4''-fluoro-6-methoxybiphenyl-3-yl)acetic acid
CID 44158825
(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 2-[3-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenyl]phenyl]acetic acid (CID 176886503) is 2-[3-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenyl]phenyl]acetic acid is COc1ccc([C@]2(CCN(Cc3ccc(-c4cccc(CC(=O)O)c4)cc3)CC(C)(C)C(F)(F)F)CCOC(C)(C)C2)cc1.
What is the InChIKey of 2-[3-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenyl]phenyl]acetic acid?
The InChIKey is ICEYWLOOHDTNFN-PGUFJCEWSA-N. The full InChI is InChI=1S/C36H44F3NO4/c1-33(2,36(37,38)39)25-40(23-26-9-11-28(12-10-26)29-8-6-7-27(21-29)22-32(41)42)19-17-35(18-20-44-34(3,4)24-35)30-13-15-31(43-5)16-14-30/h6-16,21H,17-20,22-25H2,1-5H3,(H,41,42)/t35-/m1/s1.
What are the key properties of 2-[3-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenyl]phenyl]acetic acid?
2-[3-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenyl]phenyl]acetic acid has a molecular weight of 611.75 g/mol, XLogP of 8.30, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 176886503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).