6-[5-[1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylic acid

C18H12ClF3N6O3 — CID 155212783

IUPAC6-[5-[1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylic acid
SMILESCC(Nc1nc2cc(C(F)(F)F)c(Cl)cc2o1)c1ncnn1-c1ccc(C(=O)O)cn1
InChIInChI=1S/C18H12ClF3N6O3/c1-8(15-24-7-25-28(15)14-3-2-9(6-23-14)16(29)30)26-17-27-12-4-10(18(20,21)22)11(19)5-13(12)31-17/h2-8H,1H3,(H,26,27)(H,29,30)
InChIKeyJVADCUNOLTYRKD-UHFFFAOYSA-N
MW452.78 g/mol
LogP4.35
Rot. Bonds5

About 6-[5-[1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylic acid

6-[5-[1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylic acid (PubChem CID 155212783) has the molecular formula C18H12ClF3N6O3 and a molecular weight of 452.78 g/mol. Its IUPAC name is 6-[5-[1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[5-[1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylic acid
PubChem CID155212783
Molecular FormulaC18H12ClF3N6O3
Molecular Weight452.78 g/mol
Exact Mass452.06
IUPAC Name6-[5-[1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylic acid
SMILESCC(Nc1nc2cc(C(F)(F)F)c(Cl)cc2o1)c1ncnn1-c1ccc(C(=O)O)cn1
InChIInChI=1S/C18H12ClF3N6O3/c1-8(15-24-7-25-28(15)14-3-2-9(6-23-14)16(29)30)26-17-27-12-4-10(18(20,21)22)11(19)5-13(12)31-17/h2-8H,1H3,(H,26,27)(H,29,30)
InChIKeyJVADCUNOLTYRKD-UHFFFAOYSA-N
XLogP4.35
TPSA118.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.78
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[5-[1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylic acid (CID 155212783) is 6-[5-[1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[5-[1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[5-[1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylic acid is CC(Nc1nc2cc(C(F)(F)F)c(Cl)cc2o1)c1ncnn1-c1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[5-[1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylic acid?
The InChIKey is JVADCUNOLTYRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N6O3/c1-8(15-24-7-25-28(15)14-3-2-9(6-23-14)16(29)30)26-17-27-12-4-10(18(20,21)22)11(19)5-13(12)31-17/h2-8H,1H3,(H,26,27)(H,29,30).
What are the key properties of 6-[5-[1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylic acid?
6-[5-[1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylic acid has a molecular weight of 452.78 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 155212783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).