3-[3-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]propanoic acid

C18H18F3N3O3 — CID 146077488

IUPAC3-[3-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC(=O)c2c(C(F)(F)F)nc3n2CCCC3)c1
InChIInChI=1S/C18H18F3N3O3/c19-18(20,21)16-15(24-9-2-1-6-13(24)23-16)17(27)22-12-5-3-4-11(10-12)7-8-14(25)26/h3-5,10H,1-2,6-9H2,(H,22,27)(H,25,26)
InChIKeyPBOMIRSLKVNBAX-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.51
Rot. Bonds5

About 3-[3-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]propanoic acid

3-[3-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]propanoic acid (PubChem CID 146077488) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 3-[3-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]propanoic acid
PubChem CID146077488
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name3-[3-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC(=O)c2c(C(F)(F)F)nc3n2CCCC3)c1
InChIInChI=1S/C18H18F3N3O3/c19-18(20,21)16-15(24-9-2-1-6-13(24)23-16)17(27)22-12-5-3-4-11(10-12)7-8-14(25)26/h3-5,10H,1-2,6-9H2,(H,22,27)(H,25,26)
InChIKeyPBOMIRSLKVNBAX-UHFFFAOYSA-N
XLogP3.51
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]propanoic acid (CID 146077488) is 3-[3-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]propanoic acid is O=C(O)CCc1cccc(NC(=O)c2c(C(F)(F)F)nc3n2CCCC3)c1.
What is the InChIKey of 3-[3-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]propanoic acid?
The InChIKey is PBOMIRSLKVNBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c19-18(20,21)16-15(24-9-2-1-6-13(24)23-16)17(27)22-12-5-3-4-11(10-12)7-8-14(25)26/h3-5,10H,1-2,6-9H2,(H,22,27)(H,25,26).
What are the key properties of 3-[3-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]propanoic acid?
3-[3-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]propanoic acid has a molecular weight of 381.35 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 146077488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).