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

C26H27F3N4O3 — CID 57389194

IUPAC3-[[5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrazine-2-carbonyl]amino]propanoic acid
SMILESCC(C)CC(Nc1cnc(C(=O)NCCC(=O)O)cn1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H27F3N4O3/c1-16(2)13-21(33-23-15-31-22(14-32-23)25(36)30-12-11-24(34)35)19-5-3-17(4-6-19)18-7-9-20(10-8-18)26(27,28)29/h3-10,14-16,21H,11-13H2,1-2H3,(H,30,36)(H,32,33)(H,34,35)
InChIKeyHILBDJUIDNYGSE-UHFFFAOYSA-N
MW500.52 g/mol
LogP5.57
Rot. Bonds10

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

3-[[5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrazine-2-carbonyl]amino]propanoic acid (PubChem CID 57389194) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is 3-[[5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrazine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrazine-2-carbonyl]amino]propanoic acid
PubChem CID57389194
Molecular FormulaC26H27F3N4O3
Molecular Weight500.52 g/mol
Exact Mass500.20
IUPAC Name3-[[5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrazine-2-carbonyl]amino]propanoic acid
SMILESCC(C)CC(Nc1cnc(C(=O)NCCC(=O)O)cn1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H27F3N4O3/c1-16(2)13-21(33-23-15-31-22(14-32-23)25(36)30-12-11-24(34)35)19-5-3-17(4-6-19)18-7-9-20(10-8-18)26(27,28)29/h3-10,14-16,21H,11-13H2,1-2H3,(H,30,36)(H,32,33)(H,34,35)
InChIKeyHILBDJUIDNYGSE-UHFFFAOYSA-N
XLogP5.57
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrazine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrazine-2-carbonyl]amino]propanoic acid (CID 57389194) is 3-[[5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrazine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrazine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrazine-2-carbonyl]amino]propanoic acid is CC(C)CC(Nc1cnc(C(=O)NCCC(=O)O)cn1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 3-[[5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrazine-2-carbonyl]amino]propanoic acid?
The InChIKey is HILBDJUIDNYGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-16(2)13-21(33-23-15-31-22(14-32-23)25(36)30-12-11-24(34)35)19-5-3-17(4-6-19)18-7-9-20(10-8-18)26(27,28)29/h3-10,14-16,21H,11-13H2,1-2H3,(H,30,36)(H,32,33)(H,34,35).
What are the key properties of 3-[[5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrazine-2-carbonyl]amino]propanoic acid?
3-[[5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrazine-2-carbonyl]amino]propanoic acid has a molecular weight of 500.52 g/mol, XLogP of 5.57, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrazine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 57389194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).