6-[[2-[4-[[[8-(trifluoromethyl)quinolin-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiomorpholine-2,5-dione

C26H25F3N6O2S — CID 123168694

IUPAC6-[[2-[4-[[[8-(trifluoromethyl)quinolin-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiomorpholine-2,5-dione
SMILESO=C1CNC(=O)C(=Cc2ccnc(N3CCC(CNCc4ccc5cccc(C(F)(F)F)c5n4)CC3)n2)S1
InChIInChI=1S/C26H25F3N6O2S/c27-26(28,29)20-3-1-2-17-4-5-19(33-23(17)20)14-30-13-16-7-10-35(11-8-16)25-31-9-6-18(34-25)12-21-24(37)32-15-22(36)38-21/h1-6,9,12,16,30H,7-8,10-11,13-15H2,(H,32,37)
InChIKeyZNDUPQZYCMVTNW-UHFFFAOYSA-N
MW542.59 g/mol
LogP3.78
Rot. Bonds6

About 6-[[2-[4-[[[8-(trifluoromethyl)quinolin-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiomorpholine-2,5-dione

6-[[2-[4-[[[8-(trifluoromethyl)quinolin-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiomorpholine-2,5-dione (PubChem CID 123168694) has the molecular formula C26H25F3N6O2S and a molecular weight of 542.59 g/mol. Its IUPAC name is 6-[[2-[4-[[[8-(trifluoromethyl)quinolin-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiomorpholine-2,5-dione.

Molecular Properties

Compound Name6-[[2-[4-[[[8-(trifluoromethyl)quinolin-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiomorpholine-2,5-dione
PubChem CID123168694
Molecular FormulaC26H25F3N6O2S
Molecular Weight542.59 g/mol
Exact Mass542.17
IUPAC Name6-[[2-[4-[[[8-(trifluoromethyl)quinolin-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiomorpholine-2,5-dione
SMILESO=C1CNC(=O)C(=Cc2ccnc(N3CCC(CNCc4ccc5cccc(C(F)(F)F)c5n4)CC3)n2)S1
InChIInChI=1S/C26H25F3N6O2S/c27-26(28,29)20-3-1-2-17-4-5-19(33-23(17)20)14-30-13-16-7-10-35(11-8-16)25-31-9-6-18(34-25)12-21-24(37)32-15-22(36)38-21/h1-6,9,12,16,30H,7-8,10-11,13-15H2,(H,32,37)
InChIKeyZNDUPQZYCMVTNW-UHFFFAOYSA-N
XLogP3.78
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[4-[[[8-(trifluoromethyl)quinolin-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiomorpholine-2,5-dione?
The IUPAC name of 6-[[2-[4-[[[8-(trifluoromethyl)quinolin-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiomorpholine-2,5-dione (CID 123168694) is 6-[[2-[4-[[[8-(trifluoromethyl)quinolin-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiomorpholine-2,5-dione.
What is the SMILES notation for 6-[[2-[4-[[[8-(trifluoromethyl)quinolin-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiomorpholine-2,5-dione?
The canonical SMILES for 6-[[2-[4-[[[8-(trifluoromethyl)quinolin-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiomorpholine-2,5-dione is O=C1CNC(=O)C(=Cc2ccnc(N3CCC(CNCc4ccc5cccc(C(F)(F)F)c5n4)CC3)n2)S1.
What is the InChIKey of 6-[[2-[4-[[[8-(trifluoromethyl)quinolin-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiomorpholine-2,5-dione?
The InChIKey is ZNDUPQZYCMVTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2S/c27-26(28,29)20-3-1-2-17-4-5-19(33-23(17)20)14-30-13-16-7-10-35(11-8-16)25-31-9-6-18(34-25)12-21-24(37)32-15-22(36)38-21/h1-6,9,12,16,30H,7-8,10-11,13-15H2,(H,32,37).
What are the key properties of 6-[[2-[4-[[[8-(trifluoromethyl)quinolin-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiomorpholine-2,5-dione?
6-[[2-[4-[[[8-(trifluoromethyl)quinolin-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiomorpholine-2,5-dione has a molecular weight of 542.59 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[4-[[[8-(trifluoromethyl)quinolin-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiomorpholine-2,5-dione is sourced from PubChem (CID 123168694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).