[1-[4-(6-ethenylnaphthalen-2-yl)pyrimidin-2-yl]piperidin-4-yl]methanamine;[6-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]pyrimidin-4-yl]naphthalen-2-yl] trifluoromethanesulfonate

C45H44F6N8O4S — CID 87550938

IUPAC[1-[4-(6-ethenylnaphthalen-2-yl)pyrimidin-2-yl]piperidin-4-yl]methanamine;[6-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]pyrimidin-4-yl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESC=Cc1ccc2cc(-c3ccnc(N4CCC(CN)CC4)n3)ccc2c1.O=C(NCC1CCN(c2nccc(-c3ccc4cc(OS(=O)(=O)C(F)(F)F)ccc4c3)n2)CC1)C(F)(F)F
InChIInChI=1S/C23H20F6N4O4S.C22H24N4/c24-22(25,26)20(34)31-13-14-6-9-33(10-7-14)21-30-8-5-19(32-21)17-2-1-16-12-18(4-3-15(16)11-17)37-38(35,36)23(27,28)29;1-2-16-3-4-19-14-20(6-5-18(19)13-16)21-7-10-24-22(25-21)26-11-8-17(15-23)9-12-26/h1-5,8,11-12,14H,6-7,9-10,13H2,(H,31,34);2-7,10,13-14,17H,1,8-9,11-12,15,23H2
InChIKeyQQUPBESAQUPAEI-UHFFFAOYSA-N
MW906.95 g/mol
LogP8.53
Rot. Bonds10

About [1-[4-(6-ethenylnaphthalen-2-yl)pyrimidin-2-yl]piperidin-4-yl]methanamine;[6-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]pyrimidin-4-yl]naphthalen-2-yl] trifluoromethanesulfonate

[1-[4-(6-ethenylnaphthalen-2-yl)pyrimidin-2-yl]piperidin-4-yl]methanamine;[6-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]pyrimidin-4-yl]naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 87550938) has the molecular formula C45H44F6N8O4S and a molecular weight of 906.95 g/mol. Its IUPAC name is [1-[4-(6-ethenylnaphthalen-2-yl)pyrimidin-2-yl]piperidin-4-yl]methanamine;[6-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]pyrimidin-4-yl]naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[4-(6-ethenylnaphthalen-2-yl)pyrimidin-2-yl]piperidin-4-yl]methanamine;[6-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]pyrimidin-4-yl]naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID87550938
Molecular FormulaC45H44F6N8O4S
Molecular Weight906.95 g/mol
Exact Mass906.31
IUPAC Name[1-[4-(6-ethenylnaphthalen-2-yl)pyrimidin-2-yl]piperidin-4-yl]methanamine;[6-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]pyrimidin-4-yl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESC=Cc1ccc2cc(-c3ccnc(N4CCC(CN)CC4)n3)ccc2c1.O=C(NCC1CCN(c2nccc(-c3ccc4cc(OS(=O)(=O)C(F)(F)F)ccc4c3)n2)CC1)C(F)(F)F
InChIInChI=1S/C23H20F6N4O4S.C22H24N4/c24-22(25,26)20(34)31-13-14-6-9-33(10-7-14)21-30-8-5-19(32-21)17-2-1-16-12-18(4-3-15(16)11-17)37-38(35,36)23(27,28)29;1-2-16-3-4-19-14-20(6-5-18(19)13-16)21-7-10-24-22(25-21)26-11-8-17(15-23)9-12-26/h1-5,8,11-12,14H,6-7,9-10,13H2,(H,31,34);2-7,10,13-14,17H,1,8-9,11-12,15,23H2
InChIKeyQQUPBESAQUPAEI-UHFFFAOYSA-N
XLogP8.53
TPSA156.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.95
LogP ≤ 58.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [1-[4-(6-ethenylnaphthalen-2-yl)pyrimidin-2-yl]piperidin-4-yl]methanamine;[6-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]pyrimidin-4-yl]naphthalen-2-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(6-ethenylnaphthalen-2-yl)pyrimidin-2-yl]piperidin-4-yl]methanamine;[6-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]pyrimidin-4-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[4-(6-ethenylnaphthalen-2-yl)pyrimidin-2-yl]piperidin-4-yl]methanamine;[6-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]pyrimidin-4-yl]naphthalen-2-yl] trifluoromethanesulfonate (CID 87550938) is [1-[4-(6-ethenylnaphthalen-2-yl)pyrimidin-2-yl]piperidin-4-yl]methanamine;[6-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]pyrimidin-4-yl]naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[4-(6-ethenylnaphthalen-2-yl)pyrimidin-2-yl]piperidin-4-yl]methanamine;[6-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]pyrimidin-4-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[4-(6-ethenylnaphthalen-2-yl)pyrimidin-2-yl]piperidin-4-yl]methanamine;[6-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]pyrimidin-4-yl]naphthalen-2-yl] trifluoromethanesulfonate is C=Cc1ccc2cc(-c3ccnc(N4CCC(CN)CC4)n3)ccc2c1.O=C(NCC1CCN(c2nccc(-c3ccc4cc(OS(=O)(=O)C(F)(F)F)ccc4c3)n2)CC1)C(F)(F)F.
What is the InChIKey of [1-[4-(6-ethenylnaphthalen-2-yl)pyrimidin-2-yl]piperidin-4-yl]methanamine;[6-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]pyrimidin-4-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is QQUPBESAQUPAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N4O4S.C22H24N4/c24-22(25,26)20(34)31-13-14-6-9-33(10-7-14)21-30-8-5-19(32-21)17-2-1-16-12-18(4-3-15(16)11-17)37-38(35,36)23(27,28)29;1-2-16-3-4-19-14-20(6-5-18(19)13-16)21-7-10-24-22(25-21)26-11-8-17(15-23)9-12-26/h1-5,8,11-12,14H,6-7,9-10,13H2,(H,31,34);2-7,10,13-14,17H,1,8-9,11-12,15,23H2.
What are the key properties of [1-[4-(6-ethenylnaphthalen-2-yl)pyrimidin-2-yl]piperidin-4-yl]methanamine;[6-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]pyrimidin-4-yl]naphthalen-2-yl] trifluoromethanesulfonate?
[1-[4-(6-ethenylnaphthalen-2-yl)pyrimidin-2-yl]piperidin-4-yl]methanamine;[6-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]pyrimidin-4-yl]naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 906.95 g/mol, XLogP of 8.53, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(6-ethenylnaphthalen-2-yl)pyrimidin-2-yl]piperidin-4-yl]methanamine;[6-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]pyrimidin-4-yl]naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87550938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).