3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

C34H24F6N2O4 — CID 58874829

IUPAC3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C34H24F6N2O4/c35-33(36,37)25-15-24(16-26(17-25)34(38,39)40)29-12-8-22-14-23(9-13-28(22)41-29)32(45)42-30(18-31(43)44)21-6-10-27(11-7-21)46-19-20-4-2-1-3-5-20/h1-17,30H,18-19H2,(H,42,45)(H,43,44)
InChIKeyGLTJFWGUPPYURX-UHFFFAOYSA-N
MW638.56 g/mol
LogP8.46
Rot. Bonds9

About 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 58874829) has the molecular formula C34H24F6N2O4 and a molecular weight of 638.56 g/mol. Its IUPAC name is 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID58874829
Molecular FormulaC34H24F6N2O4
Molecular Weight638.56 g/mol
Exact Mass638.16
IUPAC Name3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C34H24F6N2O4/c35-33(36,37)25-15-24(16-26(17-25)34(38,39)40)29-12-8-22-14-23(9-13-28(22)41-29)32(45)42-30(18-31(43)44)21-6-10-27(11-7-21)46-19-20-4-2-1-3-5-20/h1-17,30H,18-19H2,(H,42,45)(H,43,44)
InChIKeyGLTJFWGUPPYURX-UHFFFAOYSA-N
XLogP8.46
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.56
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (CID 58874829) is 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is O=C(O)CC(NC(=O)c1ccc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is GLTJFWGUPPYURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F6N2O4/c35-33(36,37)25-15-24(16-26(17-25)34(38,39)40)29-12-8-22-14-23(9-13-28(22)41-29)32(45)42-30(18-31(43)44)21-6-10-27(11-7-21)46-19-20-4-2-1-3-5-20/h1-17,30H,18-19H2,(H,42,45)(H,43,44).
What are the key properties of 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 638.56 g/mol, XLogP of 8.46, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 58874829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).