N-[(1S)-1-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide

C19H29F3N2O2S — CID 71655815

IUPACN-[(1S)-1-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide
SMILESCC(C)(C)C1CCN(Cc2ccc([C@H](NS(C)(=O)=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H29F3N2O2S/c1-18(2,3)16-9-11-24(12-10-16)13-14-5-7-15(8-6-14)17(19(20,21)22)23-27(4,25)26/h5-8,16-17,23H,9-13H2,1-4H3/t17-/m0/s1
InChIKeyJGMYBNSEQGMPFA-KRWDZBQOSA-N
MW406.51 g/mol
LogP4.10
Rot. Bonds5

About N-[(1S)-1-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide

N-[(1S)-1-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide (PubChem CID 71655815) has the molecular formula C19H29F3N2O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide
PubChem CID71655815
Molecular FormulaC19H29F3N2O2S
Molecular Weight406.51 g/mol
Exact Mass406.19
IUPAC NameN-[(1S)-1-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide
SMILESCC(C)(C)C1CCN(Cc2ccc([C@H](NS(C)(=O)=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H29F3N2O2S/c1-18(2,3)16-9-11-24(12-10-16)13-14-5-7-15(8-6-14)17(19(20,21)22)23-27(4,25)26/h5-8,16-17,23H,9-13H2,1-4H3/t17-/m0/s1
InChIKeyJGMYBNSEQGMPFA-KRWDZBQOSA-N
XLogP4.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide?
The IUPAC name of N-[(1S)-1-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide (CID 71655815) is N-[(1S)-1-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide.
What is the SMILES notation for N-[(1S)-1-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide?
The canonical SMILES for N-[(1S)-1-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide is CC(C)(C)C1CCN(Cc2ccc([C@H](NS(C)(=O)=O)C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[(1S)-1-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide?
The InChIKey is JGMYBNSEQGMPFA-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H29F3N2O2S/c1-18(2,3)16-9-11-24(12-10-16)13-14-5-7-15(8-6-14)17(19(20,21)22)23-27(4,25)26/h5-8,16-17,23H,9-13H2,1-4H3/t17-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide?
N-[(1S)-1-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide has a molecular weight of 406.51 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide is sourced from PubChem (CID 71655815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).