3-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid

C21H18ClF3N4O3 — CID 146191728

IUPAC3-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESO=C(O)N1C2CCCC1CN(c1nc3c(C(F)(F)F)c(Cl)cc(-c4ccccn4)c3o1)C2
InChIInChI=1S/C21H18ClF3N4O3/c22-14-8-13(15-6-1-2-7-26-15)18-17(16(14)21(23,24)25)27-19(32-18)28-9-11-4-3-5-12(10-28)29(11)20(30)31/h1-2,6-8,11-12H,3-5,9-10H2,(H,30,31)
InChIKeyGYHDLYBKJZVDKE-UHFFFAOYSA-N
MW466.85 g/mol
LogP5.28
Rot. Bonds2

About 3-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid

3-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid (PubChem CID 146191728) has the molecular formula C21H18ClF3N4O3 and a molecular weight of 466.85 g/mol. Its IUPAC name is 3-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid.

Molecular Properties

Compound Name3-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
PubChem CID146191728
Molecular FormulaC21H18ClF3N4O3
Molecular Weight466.85 g/mol
Exact Mass466.10
IUPAC Name3-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESO=C(O)N1C2CCCC1CN(c1nc3c(C(F)(F)F)c(Cl)cc(-c4ccccn4)c3o1)C2
InChIInChI=1S/C21H18ClF3N4O3/c22-14-8-13(15-6-1-2-7-26-15)18-17(16(14)21(23,24)25)27-19(32-18)28-9-11-4-3-5-12(10-28)29(11)20(30)31/h1-2,6-8,11-12H,3-5,9-10H2,(H,30,31)
InChIKeyGYHDLYBKJZVDKE-UHFFFAOYSA-N
XLogP5.28
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.85
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid?
The IUPAC name of 3-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid (CID 146191728) is 3-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid.
What is the SMILES notation for 3-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid?
The canonical SMILES for 3-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid is O=C(O)N1C2CCCC1CN(c1nc3c(C(F)(F)F)c(Cl)cc(-c4ccccn4)c3o1)C2.
What is the InChIKey of 3-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid?
The InChIKey is GYHDLYBKJZVDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O3/c22-14-8-13(15-6-1-2-7-26-15)18-17(16(14)21(23,24)25)27-19(32-18)28-9-11-4-3-5-12(10-28)29(11)20(30)31/h1-2,6-8,11-12H,3-5,9-10H2,(H,30,31).
What are the key properties of 3-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid?
3-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid has a molecular weight of 466.85 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid is sourced from PubChem (CID 146191728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).