3-[[4-[1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propylsulfanyl]benzoyl]amino]propanoic acid

C25H23F3N2O3S — CID 59729436

IUPAC3-[[4-[1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propylsulfanyl]benzoyl]amino]propanoic acid
SMILESCCC(Sc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C25H23F3N2O3S/c1-2-22(34-20-10-5-17(6-11-20)24(33)29-14-13-23(31)32)18-7-12-21(30-15-18)16-3-8-19(9-4-16)25(26,27)28/h3-12,15,22H,2,13-14H2,1H3,(H,29,33)(H,31,32)
InChIKeyBUGJPYLMNKSOJY-UHFFFAOYSA-N
MW488.53 g/mol
LogP6.22
Rot. Bonds9

About 3-[[4-[1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propylsulfanyl]benzoyl]amino]propanoic acid

3-[[4-[1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propylsulfanyl]benzoyl]amino]propanoic acid (PubChem CID 59729436) has the molecular formula C25H23F3N2O3S and a molecular weight of 488.53 g/mol. Its IUPAC name is 3-[[4-[1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propylsulfanyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propylsulfanyl]benzoyl]amino]propanoic acid
PubChem CID59729436
Molecular FormulaC25H23F3N2O3S
Molecular Weight488.53 g/mol
Exact Mass488.14
IUPAC Name3-[[4-[1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propylsulfanyl]benzoyl]amino]propanoic acid
SMILESCCC(Sc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C25H23F3N2O3S/c1-2-22(34-20-10-5-17(6-11-20)24(33)29-14-13-23(31)32)18-7-12-21(30-15-18)16-3-8-19(9-4-16)25(26,27)28/h3-12,15,22H,2,13-14H2,1H3,(H,29,33)(H,31,32)
InChIKeyBUGJPYLMNKSOJY-UHFFFAOYSA-N
XLogP6.22
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.53
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propylsulfanyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propylsulfanyl]benzoyl]amino]propanoic acid (CID 59729436) is 3-[[4-[1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propylsulfanyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propylsulfanyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propylsulfanyl]benzoyl]amino]propanoic acid is CCC(Sc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1.
What is the InChIKey of 3-[[4-[1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propylsulfanyl]benzoyl]amino]propanoic acid?
The InChIKey is BUGJPYLMNKSOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3S/c1-2-22(34-20-10-5-17(6-11-20)24(33)29-14-13-23(31)32)18-7-12-21(30-15-18)16-3-8-19(9-4-16)25(26,27)28/h3-12,15,22H,2,13-14H2,1H3,(H,29,33)(H,31,32).
What are the key properties of 3-[[4-[1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propylsulfanyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propylsulfanyl]benzoyl]amino]propanoic acid has a molecular weight of 488.53 g/mol, XLogP of 6.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propylsulfanyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59729436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).