3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid

C32H37F3N2O4 — CID 11699778

IUPAC3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2OCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C32H37F3N2O4/c1-3-4-5-6-7-19-36-31(40)37(2)27-10-8-9-25(21-27)28-17-13-23(14-18-30(38)39)20-29(28)41-22-24-11-15-26(16-12-24)32(33,34)35/h8-13,15-17,20-21H,3-7,14,18-19,22H2,1-2H3,(H,36,40)(H,38,39)
InChIKeyRDWOSBKSVGQBKO-UHFFFAOYSA-N
MW570.65 g/mol
LogP8.08
Rot. Bonds14

About 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid

3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 11699778) has the molecular formula C32H37F3N2O4 and a molecular weight of 570.65 g/mol. Its IUPAC name is 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
PubChem CID11699778
Molecular FormulaC32H37F3N2O4
Molecular Weight570.65 g/mol
Exact Mass570.27
IUPAC Name3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2OCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C32H37F3N2O4/c1-3-4-5-6-7-19-36-31(40)37(2)27-10-8-9-25(21-27)28-17-13-23(14-18-30(38)39)20-29(28)41-22-24-11-15-26(16-12-24)32(33,34)35/h8-13,15-17,20-21H,3-7,14,18-19,22H2,1-2H3,(H,36,40)(H,38,39)
InChIKeyRDWOSBKSVGQBKO-UHFFFAOYSA-N
XLogP8.08
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-(Biphenyl-4-yl)-1-(4-(trifluoromethoxy)phenylcarbamoyl)piperidin-3-yl)propanoic acid
CID 42646202
2-[4-[[[3,5-Dimethyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid
CID 138600559
1-[3-[3-(Dimethylamino)propoxy]phenyl]-3-(4-phenylphenyl)urea;2,2,2-trifluoroacetic acid
CID 44533671
2-[4-[4-[4-[[2-Fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 66677706
US10851050, Example I-21
CID 138584021
US10647665, Example 1-19
CID 138583961
6-[3-[[[4-(3-Acetamidophenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 70690471
3-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid
CID 10211024
3-[3'-(3-Heptyl-1-methylureido)-2-(4,4,4-trifluorobutoxy)biphenyl-4-yl]propanoic acid
CID 11511976
3-[3'-(3-Heptyl-1-methylureido)-2-(3,3,3-trifluoropropoxy)biphenyl-4-yl]propanoic acid
CID 11613131
3-[2-(3-Fluorobenzyloxy)-3'-(3-heptyl-1-methylureido)biphenyl-4-yl]propanoic acid
CID 11613311
3-[2-(4-Fluorobenzyloxy)-3'-(3-heptyl-1-methylureido)biphenyl-4-yl]propanoic acid
CID 11670857

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid (CID 11699778) is 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid is CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2OCc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is RDWOSBKSVGQBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N2O4/c1-3-4-5-6-7-19-36-31(40)37(2)27-10-8-9-25(21-27)28-17-13-23(14-18-30(38)39)20-29(28)41-22-24-11-15-26(16-12-24)32(33,34)35/h8-13,15-17,20-21H,3-7,14,18-19,22H2,1-2H3,(H,36,40)(H,38,39).
What are the key properties of 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 570.65 g/mol, XLogP of 8.08, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 11699778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).