3-[[5-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butylamino]pyrazine-2-carbonyl]amino]propanoic acid

C25H25F3N4O3 — CID 57389362

IUPAC3-[[5-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butylamino]pyrazine-2-carbonyl]amino]propanoic acid
SMILESCCCC(Nc1cnc(C(=O)NCCC(=O)O)cn1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H25F3N4O3/c1-2-3-20(32-22-15-30-21(14-31-22)24(35)29-13-12-23(33)34)18-6-4-16(5-7-18)17-8-10-19(11-9-17)25(26,27)28/h4-11,14-15,20H,2-3,12-13H2,1H3,(H,29,35)(H,31,32)(H,33,34)
InChIKeyQYMWXUMKOZXFDA-UHFFFAOYSA-N
MW486.49 g/mol
LogP5.32
Rot. Bonds10

About 3-[[5-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butylamino]pyrazine-2-carbonyl]amino]propanoic acid

3-[[5-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butylamino]pyrazine-2-carbonyl]amino]propanoic acid (PubChem CID 57389362) has the molecular formula C25H25F3N4O3 and a molecular weight of 486.49 g/mol. Its IUPAC name is 3-[[5-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butylamino]pyrazine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butylamino]pyrazine-2-carbonyl]amino]propanoic acid
PubChem CID57389362
Molecular FormulaC25H25F3N4O3
Molecular Weight486.49 g/mol
Exact Mass486.19
IUPAC Name3-[[5-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butylamino]pyrazine-2-carbonyl]amino]propanoic acid
SMILESCCCC(Nc1cnc(C(=O)NCCC(=O)O)cn1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H25F3N4O3/c1-2-3-20(32-22-15-30-21(14-31-22)24(35)29-13-12-23(33)34)18-6-4-16(5-7-18)17-8-10-19(11-9-17)25(26,27)28/h4-11,14-15,20H,2-3,12-13H2,1H3,(H,29,35)(H,31,32)(H,33,34)
InChIKeyQYMWXUMKOZXFDA-UHFFFAOYSA-N
XLogP5.32
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butylamino]pyrazine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butylamino]pyrazine-2-carbonyl]amino]propanoic acid (CID 57389362) is 3-[[5-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butylamino]pyrazine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butylamino]pyrazine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butylamino]pyrazine-2-carbonyl]amino]propanoic acid is CCCC(Nc1cnc(C(=O)NCCC(=O)O)cn1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 3-[[5-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butylamino]pyrazine-2-carbonyl]amino]propanoic acid?
The InChIKey is QYMWXUMKOZXFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O3/c1-2-3-20(32-22-15-30-21(14-31-22)24(35)29-13-12-23(33)34)18-6-4-16(5-7-18)17-8-10-19(11-9-17)25(26,27)28/h4-11,14-15,20H,2-3,12-13H2,1H3,(H,29,35)(H,31,32)(H,33,34).
What are the key properties of 3-[[5-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butylamino]pyrazine-2-carbonyl]amino]propanoic acid?
3-[[5-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butylamino]pyrazine-2-carbonyl]amino]propanoic acid has a molecular weight of 486.49 g/mol, XLogP of 5.32, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butylamino]pyrazine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 57389362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).