oxan-2-ylmethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate

C23H21F3N2O3 — CID 21294485

IUPACoxan-2-ylmethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate
SMILESO=C(OCC1CCCCO1)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C23H21F3N2O3/c24-23(25,26)15-8-9-17-20(10-11-27-21(17)13-15)28-19-7-2-1-6-18(19)22(29)31-14-16-5-3-4-12-30-16/h1-2,6-11,13,16H,3-5,12,14H2,(H,27,28)
InChIKeyHKCQFEXGTCPZAE-UHFFFAOYSA-N
MW430.43 g/mol
LogP5.72
Rot. Bonds5

About oxan-2-ylmethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate

oxan-2-ylmethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate (PubChem CID 21294485) has the molecular formula C23H21F3N2O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is oxan-2-ylmethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate
PubChem CID21294485
Molecular FormulaC23H21F3N2O3
Molecular Weight430.43 g/mol
Exact Mass430.15
IUPAC Nameoxan-2-ylmethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate
SMILESO=C(OCC1CCCCO1)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C23H21F3N2O3/c24-23(25,26)15-8-9-17-20(10-11-27-21(17)13-15)28-19-7-2-1-6-18(19)22(29)31-14-16-5-3-4-12-30-16/h1-2,6-11,13,16H,3-5,12,14H2,(H,27,28)
InChIKeyHKCQFEXGTCPZAE-UHFFFAOYSA-N
XLogP5.72
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.43
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The IUPAC name of oxan-2-ylmethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate (CID 21294485) is oxan-2-ylmethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate.
What is the SMILES notation for oxan-2-ylmethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The canonical SMILES for oxan-2-ylmethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate is O=C(OCC1CCCCO1)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12.
What is the InChIKey of oxan-2-ylmethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The InChIKey is HKCQFEXGTCPZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O3/c24-23(25,26)15-8-9-17-20(10-11-27-21(17)13-15)28-19-7-2-1-6-18(19)22(29)31-14-16-5-3-4-12-30-16/h1-2,6-11,13,16H,3-5,12,14H2,(H,27,28).
What are the key properties of oxan-2-ylmethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
oxan-2-ylmethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate has a molecular weight of 430.43 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate is sourced from PubChem (CID 21294485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).