3-[[4-[3,3,3-trifluoro-1-(quinolin-3-ylamino)propyl]benzoyl]amino]propanoic acid

C22H20F3N3O3 — CID 71243817

IUPAC3-[[4-[3,3,3-trifluoro-1-(quinolin-3-ylamino)propyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(C(CC(F)(F)F)Nc2cnc3ccccc3c2)cc1
InChIInChI=1S/C22H20F3N3O3/c23-22(24,25)12-19(28-17-11-16-3-1-2-4-18(16)27-13-17)14-5-7-15(8-6-14)21(31)26-10-9-20(29)30/h1-8,11,13,19,28H,9-10,12H2,(H,26,31)(H,29,30)
InChIKeyPFCUKTWRSRXTPS-UHFFFAOYSA-N
MW431.41 g/mol
LogP4.54
Rot. Bonds8

About 3-[[4-[3,3,3-trifluoro-1-(quinolin-3-ylamino)propyl]benzoyl]amino]propanoic acid

3-[[4-[3,3,3-trifluoro-1-(quinolin-3-ylamino)propyl]benzoyl]amino]propanoic acid (PubChem CID 71243817) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is 3-[[4-[3,3,3-trifluoro-1-(quinolin-3-ylamino)propyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[3,3,3-trifluoro-1-(quinolin-3-ylamino)propyl]benzoyl]amino]propanoic acid
PubChem CID71243817
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name3-[[4-[3,3,3-trifluoro-1-(quinolin-3-ylamino)propyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(C(CC(F)(F)F)Nc2cnc3ccccc3c2)cc1
InChIInChI=1S/C22H20F3N3O3/c23-22(24,25)12-19(28-17-11-16-3-1-2-4-18(16)27-13-17)14-5-7-15(8-6-14)21(31)26-10-9-20(29)30/h1-8,11,13,19,28H,9-10,12H2,(H,26,31)(H,29,30)
InChIKeyPFCUKTWRSRXTPS-UHFFFAOYSA-N
XLogP4.54
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3,3,3-trifluoro-1-(quinolin-3-ylamino)propyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[3,3,3-trifluoro-1-(quinolin-3-ylamino)propyl]benzoyl]amino]propanoic acid (CID 71243817) is 3-[[4-[3,3,3-trifluoro-1-(quinolin-3-ylamino)propyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[3,3,3-trifluoro-1-(quinolin-3-ylamino)propyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[3,3,3-trifluoro-1-(quinolin-3-ylamino)propyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(C(CC(F)(F)F)Nc2cnc3ccccc3c2)cc1.
What is the InChIKey of 3-[[4-[3,3,3-trifluoro-1-(quinolin-3-ylamino)propyl]benzoyl]amino]propanoic acid?
The InChIKey is PFCUKTWRSRXTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c23-22(24,25)12-19(28-17-11-16-3-1-2-4-18(16)27-13-17)14-5-7-15(8-6-14)21(31)26-10-9-20(29)30/h1-8,11,13,19,28H,9-10,12H2,(H,26,31)(H,29,30).
What are the key properties of 3-[[4-[3,3,3-trifluoro-1-(quinolin-3-ylamino)propyl]benzoyl]amino]propanoic acid?
3-[[4-[3,3,3-trifluoro-1-(quinolin-3-ylamino)propyl]benzoyl]amino]propanoic acid has a molecular weight of 431.41 g/mol, XLogP of 4.54, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3,3,3-trifluoro-1-(quinolin-3-ylamino)propyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 71243817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).