3-[[4-[4,4,4-trifluoro-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butoxy]benzoyl]amino]propanoic acid

C25H21F6N3O4 — CID 11562921

IUPAC3-[[4-[4,4,4-trifluoro-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butoxy]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(OC(CCC(F)(F)F)c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C25H21F6N3O4/c26-24(27,28)11-9-20(38-19-7-3-16(4-8-19)23(37)32-12-10-21(35)36)17-13-33-22(34-14-17)15-1-5-18(6-2-15)25(29,30)31/h1-8,13-14,20H,9-12H2,(H,32,37)(H,35,36)
InChIKeyWKJPDZQIPBBUFL-UHFFFAOYSA-N
MW541.45 g/mol
LogP5.83
Rot. Bonds10

About 3-[[4-[4,4,4-trifluoro-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butoxy]benzoyl]amino]propanoic acid

3-[[4-[4,4,4-trifluoro-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butoxy]benzoyl]amino]propanoic acid (PubChem CID 11562921) has the molecular formula C25H21F6N3O4 and a molecular weight of 541.45 g/mol. Its IUPAC name is 3-[[4-[4,4,4-trifluoro-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butoxy]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[4,4,4-trifluoro-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butoxy]benzoyl]amino]propanoic acid
PubChem CID11562921
Molecular FormulaC25H21F6N3O4
Molecular Weight541.45 g/mol
Exact Mass541.14
IUPAC Name3-[[4-[4,4,4-trifluoro-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butoxy]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(OC(CCC(F)(F)F)c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C25H21F6N3O4/c26-24(27,28)11-9-20(38-19-7-3-16(4-8-19)23(37)32-12-10-21(35)36)17-13-33-22(34-14-17)15-1-5-18(6-2-15)25(29,30)31/h1-8,13-14,20H,9-12H2,(H,32,37)(H,35,36)
InChIKeyWKJPDZQIPBBUFL-UHFFFAOYSA-N
XLogP5.83
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.45
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4,4,4-trifluoro-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butoxy]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[4,4,4-trifluoro-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butoxy]benzoyl]amino]propanoic acid (CID 11562921) is 3-[[4-[4,4,4-trifluoro-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butoxy]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[4,4,4-trifluoro-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butoxy]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[4,4,4-trifluoro-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butoxy]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(OC(CCC(F)(F)F)c2cnc(-c3ccc(C(F)(F)F)cc3)nc2)cc1.
What is the InChIKey of 3-[[4-[4,4,4-trifluoro-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butoxy]benzoyl]amino]propanoic acid?
The InChIKey is WKJPDZQIPBBUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F6N3O4/c26-24(27,28)11-9-20(38-19-7-3-16(4-8-19)23(37)32-12-10-21(35)36)17-13-33-22(34-14-17)15-1-5-18(6-2-15)25(29,30)31/h1-8,13-14,20H,9-12H2,(H,32,37)(H,35,36).
What are the key properties of 3-[[4-[4,4,4-trifluoro-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butoxy]benzoyl]amino]propanoic acid?
3-[[4-[4,4,4-trifluoro-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butoxy]benzoyl]amino]propanoic acid has a molecular weight of 541.45 g/mol, XLogP of 5.83, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4,4,4-trifluoro-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11562921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).