[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(N-methoxy-C-pyridin-2-ylcarbonimidoyl)piperidin-1-yl]methanone

C28H27F3N6O4 — CID 76622033

IUPAC[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(N-methoxy-C-pyridin-2-ylcarbonimidoyl)piperidin-1-yl]methanone
SMILESCON=C(c1ccccn1)C1CCN(C(=O)c2nc(-c3ccc(OC)c4nc(C(F)(F)F)ccc34)oc2CN)CC1
InChIInChI=1S/C28H27F3N6O4/c1-39-20-8-6-18(17-7-9-22(28(29,30)31)34-24(17)20)26-35-25(21(15-32)41-26)27(38)37-13-10-16(11-14-37)23(36-40-2)19-5-3-4-12-33-19/h3-9,12,16H,10-11,13-15,32H2,1-2H3
InChIKeyLKJQBYPVUKVMQU-UHFFFAOYSA-N
MW568.56 g/mol
LogP4.67
Rot. Bonds7

About [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(N-methoxy-C-pyridin-2-ylcarbonimidoyl)piperidin-1-yl]methanone

[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(N-methoxy-C-pyridin-2-ylcarbonimidoyl)piperidin-1-yl]methanone (PubChem CID 76622033) has the molecular formula C28H27F3N6O4 and a molecular weight of 568.56 g/mol. Its IUPAC name is [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(N-methoxy-C-pyridin-2-ylcarbonimidoyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(N-methoxy-C-pyridin-2-ylcarbonimidoyl)piperidin-1-yl]methanone
PubChem CID76622033
Molecular FormulaC28H27F3N6O4
Molecular Weight568.56 g/mol
Exact Mass568.20
IUPAC Name[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(N-methoxy-C-pyridin-2-ylcarbonimidoyl)piperidin-1-yl]methanone
SMILESCON=C(c1ccccn1)C1CCN(C(=O)c2nc(-c3ccc(OC)c4nc(C(F)(F)F)ccc34)oc2CN)CC1
InChIInChI=1S/C28H27F3N6O4/c1-39-20-8-6-18(17-7-9-22(28(29,30)31)34-24(17)20)26-35-25(21(15-32)41-26)27(38)37-13-10-16(11-14-37)23(36-40-2)19-5-3-4-12-33-19/h3-9,12,16H,10-11,13-15,32H2,1-2H3
InChIKeyLKJQBYPVUKVMQU-UHFFFAOYSA-N
XLogP4.67
TPSA128.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.56
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(N-methoxy-C-pyridin-2-ylcarbonimidoyl)piperidin-1-yl]methanone?
The IUPAC name of [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(N-methoxy-C-pyridin-2-ylcarbonimidoyl)piperidin-1-yl]methanone (CID 76622033) is [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(N-methoxy-C-pyridin-2-ylcarbonimidoyl)piperidin-1-yl]methanone.
What is the SMILES notation for [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(N-methoxy-C-pyridin-2-ylcarbonimidoyl)piperidin-1-yl]methanone?
The canonical SMILES for [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(N-methoxy-C-pyridin-2-ylcarbonimidoyl)piperidin-1-yl]methanone is CON=C(c1ccccn1)C1CCN(C(=O)c2nc(-c3ccc(OC)c4nc(C(F)(F)F)ccc34)oc2CN)CC1.
What is the InChIKey of [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(N-methoxy-C-pyridin-2-ylcarbonimidoyl)piperidin-1-yl]methanone?
The InChIKey is LKJQBYPVUKVMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O4/c1-39-20-8-6-18(17-7-9-22(28(29,30)31)34-24(17)20)26-35-25(21(15-32)41-26)27(38)37-13-10-16(11-14-37)23(36-40-2)19-5-3-4-12-33-19/h3-9,12,16H,10-11,13-15,32H2,1-2H3.
What are the key properties of [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(N-methoxy-C-pyridin-2-ylcarbonimidoyl)piperidin-1-yl]methanone?
[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(N-methoxy-C-pyridin-2-ylcarbonimidoyl)piperidin-1-yl]methanone has a molecular weight of 568.56 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(N-methoxy-C-pyridin-2-ylcarbonimidoyl)piperidin-1-yl]methanone is sourced from PubChem (CID 76622033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).