N-[(2-fluoro-4-piperidin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide

C21H24F4N2O2S — CID 86690651

IUPACN-[(2-fluoro-4-piperidin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)N(Cc1ccc(C2CCNCC2)cc1F)CC(F)(F)F
InChIInChI=1S/C21H24F4N2O2S/c22-20-12-18(17-8-10-26-11-9-17)6-7-19(20)13-27(15-21(23,24)25)30(28,29)14-16-4-2-1-3-5-16/h1-7,12,17,26H,8-11,13-15H2
InChIKeyLDHCHLGPUBCMQV-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.19
Rot. Bonds7

About N-[(2-fluoro-4-piperidin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide

N-[(2-fluoro-4-piperidin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide (PubChem CID 86690651) has the molecular formula C21H24F4N2O2S and a molecular weight of 444.49 g/mol. Its IUPAC name is N-[(2-fluoro-4-piperidin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(2-fluoro-4-piperidin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide
PubChem CID86690651
Molecular FormulaC21H24F4N2O2S
Molecular Weight444.49 g/mol
Exact Mass444.15
IUPAC NameN-[(2-fluoro-4-piperidin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)N(Cc1ccc(C2CCNCC2)cc1F)CC(F)(F)F
InChIInChI=1S/C21H24F4N2O2S/c22-20-12-18(17-8-10-26-11-9-17)6-7-19(20)13-27(15-21(23,24)25)30(28,29)14-16-4-2-1-3-5-16/h1-7,12,17,26H,8-11,13-15H2
InChIKeyLDHCHLGPUBCMQV-UHFFFAOYSA-N
XLogP4.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-4-piperidin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The IUPAC name of N-[(2-fluoro-4-piperidin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide (CID 86690651) is N-[(2-fluoro-4-piperidin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide.
What is the SMILES notation for N-[(2-fluoro-4-piperidin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The canonical SMILES for N-[(2-fluoro-4-piperidin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide is O=S(=O)(Cc1ccccc1)N(Cc1ccc(C2CCNCC2)cc1F)CC(F)(F)F.
What is the InChIKey of N-[(2-fluoro-4-piperidin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The InChIKey is LDHCHLGPUBCMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N2O2S/c22-20-12-18(17-8-10-26-11-9-17)6-7-19(20)13-27(15-21(23,24)25)30(28,29)14-16-4-2-1-3-5-16/h1-7,12,17,26H,8-11,13-15H2.
What are the key properties of N-[(2-fluoro-4-piperidin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide?
N-[(2-fluoro-4-piperidin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide has a molecular weight of 444.49 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-4-piperidin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide is sourced from PubChem (CID 86690651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).