N-[(E)-but-2-en-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine;N',N'-dimethyl-N-(4-methyl-2-pyridinyl)ethane-1,2-diamine;ethane;3-methyl-N-(3-methylphenyl)oxan-4-amine;N-(3-methylphenyl)-1-methylsulfonylpiperidin-4-amine

C53H93F3N8O3S — CID 144655061

About N-[(E)-but-2-en-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine;N',N'-dimethyl-N-(4-methyl-2-pyridinyl)ethane-1,2-diamine;ethane;3-methyl-N-(3-methylphenyl)oxan-4-amine;N-(3-methylphenyl)-1-methylsulfonylpiperidin-4-amine

N-[(E)-but-2-en-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine;N',N'-dimethyl-N-(4-methyl-2-pyridinyl)ethane-1,2-diamine;ethane;3-methyl-N-(3-methylphenyl)oxan-4-amine;N-(3-methylphenyl)-1-methylsulfonylpiperidin-4-amine (PubChem CID 144655061) has the molecular formula C53H93F3N8O3S and a molecular weight of 979.44 g/mol. Its IUPAC name is N-[(E)-but-2-en-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine;N',N'-dimethyl-N-(4-methyl-2-pyridinyl)ethane-1,2-diamine;ethane;3-methyl-N-(3-methylphenyl)oxan-4-amine;N-(3-methylphenyl)-1-methylsulfonylpiperidin-4-amine.

Molecular Properties

• Compound Name: N-[(E)-but-2-en-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine;N',N'-dimethyl-N-(4-methyl-2-pyridinyl)ethane-1,2-diamine;ethane;3-methyl-N-(3-methylphenyl)oxan-4-amine;N-(3-methylphenyl)-1-methylsulfonylpiperidin-4-amine
• PubChem CID: 144655061
• Molecular Formula: C53H93F3N8O3S
• Molecular Weight: 979.44 g/mol
• Exact Mass: 978.70
• IUPAC Name: N-[(E)-but-2-en-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine;N',N'-dimethyl-N-(4-methyl-2-pyridinyl)ethane-1,2-diamine;ethane;3-methyl-N-(3-methylphenyl)oxan-4-amine;N-(3-methylphenyl)-1-methylsulfonylpiperidin-4-amine
• SMILES: C/C=C(\C)NC1CCN(CC(F)(F)F)CC1.CC.CC.CC.Cc1cccc(NC2CCN(S(C)(=O)=O)CC2)c1.Cc1cccc(NC2CCOCC2C)c1.Cc1ccnc(NCCN(C)C)c1
• InChI: InChI=1S/C13H20N2O2S.C13H19NO.C11H19F3N2.C10H17N3.3C2H6/c1-11-4-3-5-13(10-11)14-12-6-8-15(9-7-12)18(2,16)17;1-10-4-3-5-12(8-10)14-13-6-7-15-9-11(13)2;1-3-9(2)15-10-4-6-16(7-5-10)8-11(12,13)14;1-9-4-5-11-10(8-9)12-6-7-13(2)3;3*1-2/h3-5,10,12,14H,6-9H2,1-2H3;3-5,8,11,13-14H,6-7,9H2,1-2H3;3,10,15H,4-8H2,1-2H3;4-5,8H,6-7H2,1-3H3,(H,11,12);3*1-2H3/b;;9-3+
• InChIKey: YRIGIIBLSDRDDG-WBDNRWAGSA-N
• XLogP: 11.63
• TPSA: 114.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.44
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-2-en-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine;N',N'-dimethyl-N-(4-methyl-2-pyridinyl)ethane-1,2-diamine;ethane;3-methyl-N-(3-methylphenyl)oxan-4-amine;N-(3-methylphenyl)-1-methylsulfonylpiperidin-4-amine?

The IUPAC name of N-[(E)-but-2-en-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine;N',N'-dimethyl-N-(4-methyl-2-pyridinyl)ethane-1,2-diamine;ethane;3-methyl-N-(3-methylphenyl)oxan-4-amine;N-(3-methylphenyl)-1-methylsulfonylpiperidin-4-amine (CID 144655061) is N-[(E)-but-2-en-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine;N',N'-dimethyl-N-(4-methyl-2-pyridinyl)ethane-1,2-diamine;ethane;3-methyl-N-(3-methylphenyl)oxan-4-amine;N-(3-methylphenyl)-1-methylsulfonylpiperidin-4-amine.

What is the SMILES notation for N-[(E)-but-2-en-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine;N',N'-dimethyl-N-(4-methyl-2-pyridinyl)ethane-1,2-diamine;ethane;3-methyl-N-(3-methylphenyl)oxan-4-amine;N-(3-methylphenyl)-1-methylsulfonylpiperidin-4-amine?

The canonical SMILES for N-[(E)-but-2-en-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine;N',N'-dimethyl-N-(4-methyl-2-pyridinyl)ethane-1,2-diamine;ethane;3-methyl-N-(3-methylphenyl)oxan-4-amine;N-(3-methylphenyl)-1-methylsulfonylpiperidin-4-amine is C/C=C(\C)NC1CCN(CC(F)(F)F)CC1.CC.CC.CC.Cc1cccc(NC2CCN(S(C)(=O)=O)CC2)c1.Cc1cccc(NC2CCOCC2C)c1.Cc1ccnc(NCCN(C)C)c1.

What is the InChIKey of N-[(E)-but-2-en-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine;N',N'-dimethyl-N-(4-methyl-2-pyridinyl)ethane-1,2-diamine;ethane;3-methyl-N-(3-methylphenyl)oxan-4-amine;N-(3-methylphenyl)-1-methylsulfonylpiperidin-4-amine?

The InChIKey is YRIGIIBLSDRDDG-WBDNRWAGSA-N. The full InChI is InChI=1S/C13H20N2O2S.C13H19NO.C11H19F3N2.C10H17N3.3C2H6/c1-11-4-3-5-13(10-11)14-12-6-8-15(9-7-12)18(2,16)17;1-10-4-3-5-12(8-10)14-13-6-7-15-9-11(13)2;1-3-9(2)15-10-4-6-16(7-5-10)8-11(12,13)14;1-9-4-5-11-10(8-9)12-6-7-13(2)3;3*1-2/h3-5,10,12,14H,6-9H2,1-2H3;3-5,8,11,13-14H,6-7,9H2,1-2H3;3,10,15H,4-8H2,1-2H3;4-5,8H,6-7H2,1-3H3,(H,11,12);3*1-2H3/b;;9-3+;;;;.

What are the key properties of N-[(E)-but-2-en-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine;N',N'-dimethyl-N-(4-methyl-2-pyridinyl)ethane-1,2-diamine;ethane;3-methyl-N-(3-methylphenyl)oxan-4-amine;N-(3-methylphenyl)-1-methylsulfonylpiperidin-4-amine?

N-[(E)-but-2-en-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine;N',N'-dimethyl-N-(4-methyl-2-pyridinyl)ethane-1,2-diamine;ethane;3-methyl-N-(3-methylphenyl)oxan-4-amine;N-(3-methylphenyl)-1-methylsulfonylpiperidin-4-amine has a molecular weight of 979.44 g/mol, XLogP of 11.63, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-but-2-en-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine;N',N'-dimethyl-N-(4-methyl-2-pyridinyl)ethane-1,2-diamine;ethane;3-methyl-N-(3-methylphenyl)oxan-4-amine;N-(3-methylphenyl)-1-methylsulfonylpiperidin-4-amine is sourced from PubChem (CID 144655061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).