3-[[4-[1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid

C31H28ClF3N2O4 — CID 75230984

IUPAC3-[[4-[1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(Oc1cc(C(F)(F)F)nc2ccccc12)c1ccc(Cl)cc1
InChIInChI=1S/C31H28ClF3N2O4/c1-2-5-23(19-8-10-21(11-9-19)30(40)36-17-16-28(38)39)29(20-12-14-22(32)15-13-20)41-26-18-27(31(33,34)35)37-25-7-4-3-6-24(25)26/h3-4,6-15,18,23,29H,2,5,16-17H2,1H3,(H,36,40)(H,38,39)
InChIKeyRLNFNPDDYAXGIQ-UHFFFAOYSA-N
MW585.02 g/mol
LogP7.82
Rot. Bonds11

About 3-[[4-[1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 75230984) has the molecular formula C31H28ClF3N2O4 and a molecular weight of 585.02 g/mol. Its IUPAC name is 3-[[4-[1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid
PubChem CID75230984
Molecular FormulaC31H28ClF3N2O4
Molecular Weight585.02 g/mol
Exact Mass584.17
IUPAC Name3-[[4-[1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(Oc1cc(C(F)(F)F)nc2ccccc12)c1ccc(Cl)cc1
InChIInChI=1S/C31H28ClF3N2O4/c1-2-5-23(19-8-10-21(11-9-19)30(40)36-17-16-28(38)39)29(20-12-14-22(32)15-13-20)41-26-18-27(31(33,34)35)37-25-7-4-3-6-24(25)26/h3-4,6-15,18,23,29H,2,5,16-17H2,1H3,(H,36,40)(H,38,39)
InChIKeyRLNFNPDDYAXGIQ-UHFFFAOYSA-N
XLogP7.82
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.02
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid (CID 75230984) is 3-[[4-[1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid is CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(Oc1cc(C(F)(F)F)nc2ccccc12)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[4-[1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid?
The InChIKey is RLNFNPDDYAXGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N2O4/c1-2-5-23(19-8-10-21(11-9-19)30(40)36-17-16-28(38)39)29(20-12-14-22(32)15-13-20)41-26-18-27(31(33,34)35)37-25-7-4-3-6-24(25)26/h3-4,6-15,18,23,29H,2,5,16-17H2,1H3,(H,36,40)(H,38,39).
What are the key properties of 3-[[4-[1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid?
3-[[4-[1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 585.02 g/mol, XLogP of 7.82, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 75230984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).