4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-1-ethylpiperazin-2-one

C23H24F3N5O4 — CID 11684598

IUPAC4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-1-ethylpiperazin-2-one
SMILESCCN1CCN(C(=O)c2nc(-c3ccc(OC)c4nc(C(F)(F)F)ccc34)oc2[C@H](C)N)CC1=O
InChIInChI=1S/C23H24F3N5O4/c1-4-30-9-10-31(11-17(30)32)22(33)19-20(12(2)27)35-21(29-19)14-5-7-15(34-3)18-13(14)6-8-16(28-18)23(24,25)26/h5-8,12H,4,9-11,27H2,1-3H3/t12-/m0/s1
InChIKeyQAMRKAWYESRUJD-LBPRGKRZSA-N
MW491.47 g/mol
LogP3.24
Rot. Bonds5

About 4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-1-ethylpiperazin-2-one

4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-1-ethylpiperazin-2-one (PubChem CID 11684598) has the molecular formula C23H24F3N5O4 and a molecular weight of 491.47 g/mol. Its IUPAC name is 4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-1-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-1-ethylpiperazin-2-one
PubChem CID11684598
Molecular FormulaC23H24F3N5O4
Molecular Weight491.47 g/mol
Exact Mass491.18
IUPAC Name4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-1-ethylpiperazin-2-one
SMILESCCN1CCN(C(=O)c2nc(-c3ccc(OC)c4nc(C(F)(F)F)ccc34)oc2[C@H](C)N)CC1=O
InChIInChI=1S/C23H24F3N5O4/c1-4-30-9-10-31(11-17(30)32)22(33)19-20(12(2)27)35-21(29-19)14-5-7-15(34-3)18-13(14)6-8-16(28-18)23(24,25)26/h5-8,12H,4,9-11,27H2,1-3H3/t12-/m0/s1
InChIKeyQAMRKAWYESRUJD-LBPRGKRZSA-N
XLogP3.24
TPSA114.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-1-ethylpiperazin-2-one?
The IUPAC name of 4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-1-ethylpiperazin-2-one (CID 11684598) is 4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-1-ethylpiperazin-2-one.
What is the SMILES notation for 4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-1-ethylpiperazin-2-one?
The canonical SMILES for 4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-1-ethylpiperazin-2-one is CCN1CCN(C(=O)c2nc(-c3ccc(OC)c4nc(C(F)(F)F)ccc34)oc2[C@H](C)N)CC1=O.
What is the InChIKey of 4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-1-ethylpiperazin-2-one?
The InChIKey is QAMRKAWYESRUJD-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H24F3N5O4/c1-4-30-9-10-31(11-17(30)32)22(33)19-20(12(2)27)35-21(29-19)14-5-7-15(34-3)18-13(14)6-8-16(28-18)23(24,25)26/h5-8,12H,4,9-11,27H2,1-3H3/t12-/m0/s1.
What are the key properties of 4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-1-ethylpiperazin-2-one?
4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-1-ethylpiperazin-2-one has a molecular weight of 491.47 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-1-ethylpiperazin-2-one is sourced from PubChem (CID 11684598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).