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

C24H23F3N4O3 — CID 57389363

IUPAC3-[[5-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]propylamino]pyrazine-2-carbonyl]amino]propanoic acid
SMILESCCC(Nc1cnc(C(=O)NCCC(=O)O)cn1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H23F3N4O3/c1-2-19(31-21-14-29-20(13-30-21)23(34)28-12-11-22(32)33)17-5-3-15(4-6-17)16-7-9-18(10-8-16)24(25,26)27/h3-10,13-14,19H,2,11-12H2,1H3,(H,28,34)(H,30,31)(H,32,33)
InChIKeyFCRNZCRIDURZOR-UHFFFAOYSA-N
MW472.47 g/mol
LogP4.93
Rot. Bonds9

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

3-[[5-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]propylamino]pyrazine-2-carbonyl]amino]propanoic acid (PubChem CID 57389363) has the molecular formula C24H23F3N4O3 and a molecular weight of 472.47 g/mol. Its IUPAC name is 3-[[5-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]propylamino]pyrazine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]propylamino]pyrazine-2-carbonyl]amino]propanoic acid
PubChem CID57389363
Molecular FormulaC24H23F3N4O3
Molecular Weight472.47 g/mol
Exact Mass472.17
IUPAC Name3-[[5-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]propylamino]pyrazine-2-carbonyl]amino]propanoic acid
SMILESCCC(Nc1cnc(C(=O)NCCC(=O)O)cn1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H23F3N4O3/c1-2-19(31-21-14-29-20(13-30-21)23(34)28-12-11-22(32)33)17-5-3-15(4-6-17)16-7-9-18(10-8-16)24(25,26)27/h3-10,13-14,19H,2,11-12H2,1H3,(H,28,34)(H,30,31)(H,32,33)
InChIKeyFCRNZCRIDURZOR-UHFFFAOYSA-N
XLogP4.93
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 54.93
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]propylamino]pyrazine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]propylamino]pyrazine-2-carbonyl]amino]propanoic acid (CID 57389363) is 3-[[5-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]propylamino]pyrazine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]propylamino]pyrazine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]propylamino]pyrazine-2-carbonyl]amino]propanoic acid is CCC(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]propylamino]pyrazine-2-carbonyl]amino]propanoic acid?
The InChIKey is FCRNZCRIDURZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O3/c1-2-19(31-21-14-29-20(13-30-21)23(34)28-12-11-22(32)33)17-5-3-15(4-6-17)16-7-9-18(10-8-16)24(25,26)27/h3-10,13-14,19H,2,11-12H2,1H3,(H,28,34)(H,30,31)(H,32,33).
What are the key properties of 3-[[5-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]propylamino]pyrazine-2-carbonyl]amino]propanoic acid?
3-[[5-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]propylamino]pyrazine-2-carbonyl]amino]propanoic acid has a molecular weight of 472.47 g/mol, XLogP of 4.93, 9 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]propylamino]pyrazine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 57389363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).