4-[3-(dimethylamino)piperidin-1-yl]-2-fluoro-6-methyl-N-pyrimidin-4-ylbenzenesulfonamide;1-ethyl-3-(trifluoromethyl)benzene

C27H33F4N5O2S — CID 167488180

IUPAC4-[3-(dimethylamino)piperidin-1-yl]-2-fluoro-6-methyl-N-pyrimidin-4-ylbenzenesulfonamide;1-ethyl-3-(trifluoromethyl)benzene
SMILESCCc1cccc(C(F)(F)F)c1.Cc1cc(N2CCCC(N(C)C)C2)cc(F)c1S(=O)(=O)Nc1ccncn1
InChIInChI=1S/C18H24FN5O2S.C9H9F3/c1-13-9-15(24-8-4-5-14(11-24)23(2)3)10-16(19)18(13)27(25,26)22-17-6-7-20-12-21-17;1-2-7-4-3-5-8(6-7)9(10,11)12/h6-7,9-10,12,14H,4-5,8,11H2,1-3H3,(H,20,21,22);3-6H,2H2,1H3
InChIKeyOPIDYHCHSVRAKX-UHFFFAOYSA-N
MW567.65 g/mol
LogP5.52
Rot. Bonds6

About 4-[3-(dimethylamino)piperidin-1-yl]-2-fluoro-6-methyl-N-pyrimidin-4-ylbenzenesulfonamide;1-ethyl-3-(trifluoromethyl)benzene

4-[3-(dimethylamino)piperidin-1-yl]-2-fluoro-6-methyl-N-pyrimidin-4-ylbenzenesulfonamide;1-ethyl-3-(trifluoromethyl)benzene (PubChem CID 167488180) has the molecular formula C27H33F4N5O2S and a molecular weight of 567.65 g/mol. Its IUPAC name is 4-[3-(dimethylamino)piperidin-1-yl]-2-fluoro-6-methyl-N-pyrimidin-4-ylbenzenesulfonamide;1-ethyl-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-[3-(dimethylamino)piperidin-1-yl]-2-fluoro-6-methyl-N-pyrimidin-4-ylbenzenesulfonamide;1-ethyl-3-(trifluoromethyl)benzene
PubChem CID167488180
Molecular FormulaC27H33F4N5O2S
Molecular Weight567.65 g/mol
Exact Mass567.23
IUPAC Name4-[3-(dimethylamino)piperidin-1-yl]-2-fluoro-6-methyl-N-pyrimidin-4-ylbenzenesulfonamide;1-ethyl-3-(trifluoromethyl)benzene
SMILESCCc1cccc(C(F)(F)F)c1.Cc1cc(N2CCCC(N(C)C)C2)cc(F)c1S(=O)(=O)Nc1ccncn1
InChIInChI=1S/C18H24FN5O2S.C9H9F3/c1-13-9-15(24-8-4-5-14(11-24)23(2)3)10-16(19)18(13)27(25,26)22-17-6-7-20-12-21-17;1-2-7-4-3-5-8(6-7)9(10,11)12/h6-7,9-10,12,14H,4-5,8,11H2,1-3H3,(H,20,21,22);3-6H,2H2,1H3
InChIKeyOPIDYHCHSVRAKX-UHFFFAOYSA-N
XLogP5.52
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.65
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)piperidin-1-yl]-2-fluoro-6-methyl-N-pyrimidin-4-ylbenzenesulfonamide;1-ethyl-3-(trifluoromethyl)benzene?
The IUPAC name of 4-[3-(dimethylamino)piperidin-1-yl]-2-fluoro-6-methyl-N-pyrimidin-4-ylbenzenesulfonamide;1-ethyl-3-(trifluoromethyl)benzene (CID 167488180) is 4-[3-(dimethylamino)piperidin-1-yl]-2-fluoro-6-methyl-N-pyrimidin-4-ylbenzenesulfonamide;1-ethyl-3-(trifluoromethyl)benzene.
What is the SMILES notation for 4-[3-(dimethylamino)piperidin-1-yl]-2-fluoro-6-methyl-N-pyrimidin-4-ylbenzenesulfonamide;1-ethyl-3-(trifluoromethyl)benzene?
The canonical SMILES for 4-[3-(dimethylamino)piperidin-1-yl]-2-fluoro-6-methyl-N-pyrimidin-4-ylbenzenesulfonamide;1-ethyl-3-(trifluoromethyl)benzene is CCc1cccc(C(F)(F)F)c1.Cc1cc(N2CCCC(N(C)C)C2)cc(F)c1S(=O)(=O)Nc1ccncn1.
What is the InChIKey of 4-[3-(dimethylamino)piperidin-1-yl]-2-fluoro-6-methyl-N-pyrimidin-4-ylbenzenesulfonamide;1-ethyl-3-(trifluoromethyl)benzene?
The InChIKey is OPIDYHCHSVRAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O2S.C9H9F3/c1-13-9-15(24-8-4-5-14(11-24)23(2)3)10-16(19)18(13)27(25,26)22-17-6-7-20-12-21-17;1-2-7-4-3-5-8(6-7)9(10,11)12/h6-7,9-10,12,14H,4-5,8,11H2,1-3H3,(H,20,21,22);3-6H,2H2,1H3.
What are the key properties of 4-[3-(dimethylamino)piperidin-1-yl]-2-fluoro-6-methyl-N-pyrimidin-4-ylbenzenesulfonamide;1-ethyl-3-(trifluoromethyl)benzene?
4-[3-(dimethylamino)piperidin-1-yl]-2-fluoro-6-methyl-N-pyrimidin-4-ylbenzenesulfonamide;1-ethyl-3-(trifluoromethyl)benzene has a molecular weight of 567.65 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)piperidin-1-yl]-2-fluoro-6-methyl-N-pyrimidin-4-ylbenzenesulfonamide;1-ethyl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 167488180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).