3-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C20H16ClF3N4O3 — CID 146192064

IUPAC3-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)N1C2CCC1CN(c1nc3c(C(F)(F)F)c(Cl)cc(-c4ccccn4)c3o1)C2
InChIInChI=1S/C20H16ClF3N4O3/c21-13-7-12(14-3-1-2-6-25-14)17-16(15(13)20(22,23)24)26-18(31-17)27-8-10-4-5-11(9-27)28(10)19(29)30/h1-3,6-7,10-11H,4-5,8-9H2,(H,29,30)
InChIKeyQYLVSKTZZQDJLW-UHFFFAOYSA-N
MW452.82 g/mol
LogP4.89
Rot. Bonds2

About 3-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

3-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 146192064) has the molecular formula C20H16ClF3N4O3 and a molecular weight of 452.82 g/mol. Its IUPAC name is 3-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID146192064
Molecular FormulaC20H16ClF3N4O3
Molecular Weight452.82 g/mol
Exact Mass452.09
IUPAC Name3-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)N1C2CCC1CN(c1nc3c(C(F)(F)F)c(Cl)cc(-c4ccccn4)c3o1)C2
InChIInChI=1S/C20H16ClF3N4O3/c21-13-7-12(14-3-1-2-6-25-14)17-16(15(13)20(22,23)24)26-18(31-17)27-8-10-4-5-11(9-27)28(10)19(29)30/h1-3,6-7,10-11H,4-5,8-9H2,(H,29,30)
InChIKeyQYLVSKTZZQDJLW-UHFFFAOYSA-N
XLogP4.89
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.82
LogP ≤ 54.89
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]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 146192064) is 3-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is O=C(O)N1C2CCC1CN(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]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is QYLVSKTZZQDJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O3/c21-13-7-12(14-3-1-2-6-25-14)17-16(15(13)20(22,23)24)26-18(31-17)27-8-10-4-5-11(9-27)28(10)19(29)30/h1-3,6-7,10-11H,4-5,8-9H2,(H,29,30).
What are the key properties of 3-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
3-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 452.82 g/mol, XLogP of 4.89, 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]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 146192064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).