[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-hydroxy-4-pyrimidin-2-ylpiperidin-1-yl)methanone

C26H25F3N6O4 — CID 11591977

IUPAC[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-hydroxy-4-pyrimidin-2-ylpiperidin-1-yl)methanone
SMILESCOc1ccc(-c2nc(C(=O)N3CCC(O)(c4ncccn4)CC3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C26H25F3N6O4/c1-14(30)21-20(23(36)35-12-8-25(37,9-13-35)24-31-10-3-11-32-24)34-22(39-21)16-4-6-17(38-2)19-15(16)5-7-18(33-19)26(27,28)29/h3-7,10-11,14,37H,8-9,12-13,30H2,1-2H3/t14-/m0/s1
InChIKeyDODHVEQSEQGGQN-AWEZNQCLSA-N
MW542.52 g/mol
LogP3.85
Rot. Bonds5

About [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-hydroxy-4-pyrimidin-2-ylpiperidin-1-yl)methanone

[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-hydroxy-4-pyrimidin-2-ylpiperidin-1-yl)methanone (PubChem CID 11591977) has the molecular formula C26H25F3N6O4 and a molecular weight of 542.52 g/mol. Its IUPAC name is [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-hydroxy-4-pyrimidin-2-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-hydroxy-4-pyrimidin-2-ylpiperidin-1-yl)methanone
PubChem CID11591977
Molecular FormulaC26H25F3N6O4
Molecular Weight542.52 g/mol
Exact Mass542.19
IUPAC Name[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-hydroxy-4-pyrimidin-2-ylpiperidin-1-yl)methanone
SMILESCOc1ccc(-c2nc(C(=O)N3CCC(O)(c4ncccn4)CC3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C26H25F3N6O4/c1-14(30)21-20(23(36)35-12-8-25(37,9-13-35)24-31-10-3-11-32-24)34-22(39-21)16-4-6-17(38-2)19-15(16)5-7-18(33-19)26(27,28)29/h3-7,10-11,14,37H,8-9,12-13,30H2,1-2H3/t14-/m0/s1
InChIKeyDODHVEQSEQGGQN-AWEZNQCLSA-N
XLogP3.85
TPSA140.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.52
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-hydroxy-4-pyrimidin-2-ylpiperidin-1-yl)methanone?
The IUPAC name of [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-hydroxy-4-pyrimidin-2-ylpiperidin-1-yl)methanone (CID 11591977) is [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-hydroxy-4-pyrimidin-2-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-hydroxy-4-pyrimidin-2-ylpiperidin-1-yl)methanone?
The canonical SMILES for [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-hydroxy-4-pyrimidin-2-ylpiperidin-1-yl)methanone is COc1ccc(-c2nc(C(=O)N3CCC(O)(c4ncccn4)CC3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12.
What is the InChIKey of [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-hydroxy-4-pyrimidin-2-ylpiperidin-1-yl)methanone?
The InChIKey is DODHVEQSEQGGQN-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H25F3N6O4/c1-14(30)21-20(23(36)35-12-8-25(37,9-13-35)24-31-10-3-11-32-24)34-22(39-21)16-4-6-17(38-2)19-15(16)5-7-18(33-19)26(27,28)29/h3-7,10-11,14,37H,8-9,12-13,30H2,1-2H3/t14-/m0/s1.
What are the key properties of [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-hydroxy-4-pyrimidin-2-ylpiperidin-1-yl)methanone?
[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-hydroxy-4-pyrimidin-2-ylpiperidin-1-yl)methanone has a molecular weight of 542.52 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-hydroxy-4-pyrimidin-2-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 11591977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).