4-[[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methylcarbamoylamino]methyl]benzoic acid

C18H19F3N4O3 — CID 122020711

IUPAC4-[[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methylcarbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)NCC1CCc2nc(C(F)(F)F)cn2C1
InChIInChI=1S/C18H19F3N4O3/c19-18(20,21)14-10-25-9-12(3-6-15(25)24-14)8-23-17(28)22-7-11-1-4-13(5-2-11)16(26)27/h1-2,4-5,10,12H,3,6-9H2,(H,26,27)(H2,22,23,28)
InChIKeyDFBUYLFBDTYWHS-UHFFFAOYSA-N
MW396.37 g/mol
LogP2.66
Rot. Bonds5

About 4-[[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methylcarbamoylamino]methyl]benzoic acid

4-[[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methylcarbamoylamino]methyl]benzoic acid (PubChem CID 122020711) has the molecular formula C18H19F3N4O3 and a molecular weight of 396.37 g/mol. Its IUPAC name is 4-[[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methylcarbamoylamino]methyl]benzoic acid
PubChem CID122020711
Molecular FormulaC18H19F3N4O3
Molecular Weight396.37 g/mol
Exact Mass396.14
IUPAC Name4-[[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methylcarbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)NCC1CCc2nc(C(F)(F)F)cn2C1
InChIInChI=1S/C18H19F3N4O3/c19-18(20,21)14-10-25-9-12(3-6-15(25)24-14)8-23-17(28)22-7-11-1-4-13(5-2-11)16(26)27/h1-2,4-5,10,12H,3,6-9H2,(H,26,27)(H2,22,23,28)
InChIKeyDFBUYLFBDTYWHS-UHFFFAOYSA-N
XLogP2.66
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methylcarbamoylamino]methyl]benzoic acid (CID 122020711) is 4-[[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methylcarbamoylamino]methyl]benzoic acid is O=C(NCc1ccc(C(=O)O)cc1)NCC1CCc2nc(C(F)(F)F)cn2C1.
What is the InChIKey of 4-[[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methylcarbamoylamino]methyl]benzoic acid?
The InChIKey is DFBUYLFBDTYWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O3/c19-18(20,21)14-10-25-9-12(3-6-15(25)24-14)8-23-17(28)22-7-11-1-4-13(5-2-11)16(26)27/h1-2,4-5,10,12H,3,6-9H2,(H,26,27)(H2,22,23,28).
What are the key properties of 4-[[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methylcarbamoylamino]methyl]benzoic acid?
4-[[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methylcarbamoylamino]methyl]benzoic acid has a molecular weight of 396.37 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methylcarbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122020711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).