5-[5-[2-[[[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-propan-2-ylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]pentanoic acid

C35H38F9NO5 — CID 163240719

IUPAC5-[5-[2-[[[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-propan-2-ylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]pentanoic acid
SMILESCOc1cc(C)c(OCCCCC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN(C(C)C)[C@@H](C)[C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C35H38F9NO5/c1-19(2)45(21(4)32(48)22-13-25(34(39,40)41)16-26(14-22)35(42,43)44)18-23-15-24(33(36,37)38)9-10-27(23)28-17-29(20(3)12-30(28)49-5)50-11-7-6-8-31(46)47/h9-10,12-17,19,21,32,48H,6-8,11,18H2,1-5H3,(H,46,47)/t21-,32-/m0/s1
InChIKeyXXYWXLMUEUCGAH-MNAQKMTRSA-N
MW723.67 g/mol
LogP9.69
Rot. Bonds14

About 5-[5-[2-[[[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-propan-2-ylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]pentanoic acid

5-[5-[2-[[[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-propan-2-ylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]pentanoic acid (PubChem CID 163240719) has the molecular formula C35H38F9NO5 and a molecular weight of 723.67 g/mol. Its IUPAC name is 5-[5-[2-[[[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-propan-2-ylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]pentanoic acid.

Molecular Properties

Compound Name5-[5-[2-[[[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-propan-2-ylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]pentanoic acid
PubChem CID163240719
Molecular FormulaC35H38F9NO5
Molecular Weight723.67 g/mol
Exact Mass723.26
IUPAC Name5-[5-[2-[[[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-propan-2-ylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]pentanoic acid
SMILESCOc1cc(C)c(OCCCCC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN(C(C)C)[C@@H](C)[C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C35H38F9NO5/c1-19(2)45(21(4)32(48)22-13-25(34(39,40)41)16-26(14-22)35(42,43)44)18-23-15-24(33(36,37)38)9-10-27(23)28-17-29(20(3)12-30(28)49-5)50-11-7-6-8-31(46)47/h9-10,12-17,19,21,32,48H,6-8,11,18H2,1-5H3,(H,46,47)/t21-,32-/m0/s1
InChIKeyXXYWXLMUEUCGAH-MNAQKMTRSA-N
XLogP9.69
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.67
LogP ≤ 59.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[5-[2-[[[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-propan-2-ylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-cyclopropylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid
CID 163240725
4-[5-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-cyclopentylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid
CID 163240701
4-[3-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-formylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]sulfanylbutanoic acid
CID 145448314
4-[5-[2-[[(7R,8S)-8-[3,5-bis(trifluoromethyl)phenyl]-7-methyl-2-oxooxocan-4-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid
CID 145448298
4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23641641
N-[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-N-[[2-[4-chloro-2-methoxy-5-(4-sulfanylidenebutoxy)phenyl]-5-(trifluoromethyl)phenyl]methyl]formamide
CID 145448177
(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(2-iodo-4-propyl-1,3-dioxetan-2-yl)amino]propan-1-ol
CID 89081654
6-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]hexanoic acid
CID 139818471
4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-hydroxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 88969450
4-[2-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 82262809
4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23641382
[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-methylcarbamic acid
CID 68873856

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[[[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-propan-2-ylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]pentanoic acid?
The IUPAC name of 5-[5-[2-[[[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-propan-2-ylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]pentanoic acid (CID 163240719) is 5-[5-[2-[[[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-propan-2-ylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]pentanoic acid.
What is the SMILES notation for 5-[5-[2-[[[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-propan-2-ylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]pentanoic acid?
The canonical SMILES for 5-[5-[2-[[[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-propan-2-ylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]pentanoic acid is COc1cc(C)c(OCCCCC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN(C(C)C)[C@@H](C)[C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[5-[2-[[[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-propan-2-ylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]pentanoic acid?
The InChIKey is XXYWXLMUEUCGAH-MNAQKMTRSA-N. The full InChI is InChI=1S/C35H38F9NO5/c1-19(2)45(21(4)32(48)22-13-25(34(39,40)41)16-26(14-22)35(42,43)44)18-23-15-24(33(36,37)38)9-10-27(23)28-17-29(20(3)12-30(28)49-5)50-11-7-6-8-31(46)47/h9-10,12-17,19,21,32,48H,6-8,11,18H2,1-5H3,(H,46,47)/t21-,32-/m0/s1.
What are the key properties of 5-[5-[2-[[[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-propan-2-ylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]pentanoic acid?
5-[5-[2-[[[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-propan-2-ylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]pentanoic acid has a molecular weight of 723.67 g/mol, XLogP of 9.69, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-[[[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-propan-2-ylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]pentanoic acid is sourced from PubChem (CID 163240719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).