[[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethyl] benzoate

C24H14F6N2O2 — CID 19804714

IUPAC[[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethyl] benzoate
SMILESO=C(OC(c1ccccn1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)c1ccccc1
InChIInChI=1S/C24H14F6N2O2/c25-23(26,27)17-10-6-9-15-16(13-19(24(28,29)30)32-20(15)17)21(18-11-4-5-12-31-18)34-22(33)14-7-2-1-3-8-14/h1-13,21H
InChIKeyWOABJWOXEGSOMT-UHFFFAOYSA-N
MW476.38 g/mol
LogP6.61
Rot. Bonds4

About [[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethyl] benzoate

[[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethyl] benzoate (PubChem CID 19804714) has the molecular formula C24H14F6N2O2 and a molecular weight of 476.38 g/mol. Its IUPAC name is [[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethyl] benzoate.

Molecular Properties

Compound Name[[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethyl] benzoate
PubChem CID19804714
Molecular FormulaC24H14F6N2O2
Molecular Weight476.38 g/mol
Exact Mass476.10
IUPAC Name[[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethyl] benzoate
SMILESO=C(OC(c1ccccn1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)c1ccccc1
InChIInChI=1S/C24H14F6N2O2/c25-23(26,27)17-10-6-9-15-16(13-19(24(28,29)30)32-20(15)17)21(18-11-4-5-12-31-18)34-22(33)14-7-2-1-3-8-14/h1-13,21H
InChIKeyWOABJWOXEGSOMT-UHFFFAOYSA-N
XLogP6.61
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.38
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethyl] benzoate?
The IUPAC name of [[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethyl] benzoate (CID 19804714) is [[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethyl] benzoate.
What is the SMILES notation for [[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethyl] benzoate?
The canonical SMILES for [[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethyl] benzoate is O=C(OC(c1ccccn1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)c1ccccc1.
What is the InChIKey of [[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethyl] benzoate?
The InChIKey is WOABJWOXEGSOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F6N2O2/c25-23(26,27)17-10-6-9-15-16(13-19(24(28,29)30)32-20(15)17)21(18-11-4-5-12-31-18)34-22(33)14-7-2-1-3-8-14/h1-13,21H.
What are the key properties of [[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethyl] benzoate?
[[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethyl] benzoate has a molecular weight of 476.38 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethyl] benzoate is sourced from PubChem (CID 19804714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).