N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide

C20H20Cl3F3N2O2S — CID 58956980

IUPACN-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NCC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1)C(F)(F)F
InChIInChI=1S/C20H20Cl3F3N2O2S/c21-14-2-5-16(6-3-14)28-12-13(9-10-27-31(29,30)20(24,25)26)1-8-19(28)17-7-4-15(22)11-18(17)23/h2-7,11,13,19,27H,1,8-10,12H2/t13-,19-/m0/s1
InChIKeyOKIJOAMSVKKTAX-DJJJIMSYSA-N
MW515.81 g/mol
LogP6.43
Rot. Bonds6

About N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide

N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 58956980) has the molecular formula C20H20Cl3F3N2O2S and a molecular weight of 515.81 g/mol. Its IUPAC name is N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID58956980
Molecular FormulaC20H20Cl3F3N2O2S
Molecular Weight515.81 g/mol
Exact Mass514.03
IUPAC NameN-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NCC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1)C(F)(F)F
InChIInChI=1S/C20H20Cl3F3N2O2S/c21-14-2-5-16(6-3-14)28-12-13(9-10-27-31(29,30)20(24,25)26)1-8-19(28)17-7-4-15(22)11-18(17)23/h2-7,11,13,19,27H,1,8-10,12H2/t13-,19-/m0/s1
InChIKeyOKIJOAMSVKKTAX-DJJJIMSYSA-N
XLogP6.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.81
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide (CID 58956980) is N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide is O=S(=O)(NCC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1)C(F)(F)F.
What is the InChIKey of N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is OKIJOAMSVKKTAX-DJJJIMSYSA-N. The full InChI is InChI=1S/C20H20Cl3F3N2O2S/c21-14-2-5-16(6-3-14)28-12-13(9-10-27-31(29,30)20(24,25)26)1-8-19(28)17-7-4-15(22)11-18(17)23/h2-7,11,13,19,27H,1,8-10,12H2/t13-,19-/m0/s1.
What are the key properties of N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 515.81 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 58956980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).