3-[2-chloro-4-[8-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one

C23H16ClF3N4O2 — CID 136932226

IUPAC3-[2-chloro-4-[8-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2ccc(N3CCCc4cccc(-c5ccc(C(F)(F)F)nc5)c43)cc2Cl)no1
InChIInChI=1S/C23H16ClF3N4O2/c24-18-11-15(7-8-17(18)21-29-22(32)33-30-21)31-10-2-4-13-3-1-5-16(20(13)31)14-6-9-19(28-12-14)23(25,26)27/h1,3,5-9,11-12H,2,4,10H2,(H,29,30,32)
InChIKeyFQXVEHMFSJVNCX-UHFFFAOYSA-N
MW472.85 g/mol
LogP5.85
Rot. Bonds3

About 3-[2-chloro-4-[8-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-chloro-4-[8-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136932226) has the molecular formula C23H16ClF3N4O2 and a molecular weight of 472.85 g/mol. Its IUPAC name is 3-[2-chloro-4-[8-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-chloro-4-[8-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136932226
Molecular FormulaC23H16ClF3N4O2
Molecular Weight472.85 g/mol
Exact Mass472.09
IUPAC Name3-[2-chloro-4-[8-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2ccc(N3CCCc4cccc(-c5ccc(C(F)(F)F)nc5)c43)cc2Cl)no1
InChIInChI=1S/C23H16ClF3N4O2/c24-18-11-15(7-8-17(18)21-29-22(32)33-30-21)31-10-2-4-13-3-1-5-16(20(13)31)14-6-9-19(28-12-14)23(25,26)27/h1,3,5-9,11-12H,2,4,10H2,(H,29,30,32)
InChIKeyFQXVEHMFSJVNCX-UHFFFAOYSA-N
XLogP5.85
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.85
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[8-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-chloro-4-[8-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 136932226) is 3-[2-chloro-4-[8-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-chloro-4-[8-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-chloro-4-[8-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2ccc(N3CCCc4cccc(-c5ccc(C(F)(F)F)nc5)c43)cc2Cl)no1.
What is the InChIKey of 3-[2-chloro-4-[8-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is FQXVEHMFSJVNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N4O2/c24-18-11-15(7-8-17(18)21-29-22(32)33-30-21)31-10-2-4-13-3-1-5-16(20(13)31)14-6-9-19(28-12-14)23(25,26)27/h1,3,5-9,11-12H,2,4,10H2,(H,29,30,32).
What are the key properties of 3-[2-chloro-4-[8-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[2-chloro-4-[8-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 472.85 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[8-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136932226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).