N-[1-[4-[[[3-methyl-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]methyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide

C22H34F3N3O3S — CID 18353113

IUPACN-[1-[4-[[[3-methyl-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]methyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide
SMILESCC(Cc1cccc(C(F)(F)F)c1)C(C)NCC1CCN(C(CC=O)NS(C)(=O)=O)CC1
InChIInChI=1S/C22H34F3N3O3S/c1-16(13-19-5-4-6-20(14-19)22(23,24)25)17(2)26-15-18-7-10-28(11-8-18)21(9-12-29)27-32(3,30)31/h4-6,12,14,16-18,21,26-27H,7-11,13,15H2,1-3H3
InChIKeyWAYWDUVVNKWCCL-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.04
Rot. Bonds11

About N-[1-[4-[[[3-methyl-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]methyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide

N-[1-[4-[[[3-methyl-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]methyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide (PubChem CID 18353113) has the molecular formula C22H34F3N3O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-[1-[4-[[[3-methyl-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]methyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-[[[3-methyl-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]methyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide
PubChem CID18353113
Molecular FormulaC22H34F3N3O3S
Molecular Weight477.59 g/mol
Exact Mass477.23
IUPAC NameN-[1-[4-[[[3-methyl-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]methyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide
SMILESCC(Cc1cccc(C(F)(F)F)c1)C(C)NCC1CCN(C(CC=O)NS(C)(=O)=O)CC1
InChIInChI=1S/C22H34F3N3O3S/c1-16(13-19-5-4-6-20(14-19)22(23,24)25)17(2)26-15-18-7-10-28(11-8-18)21(9-12-29)27-32(3,30)31/h4-6,12,14,16-18,21,26-27H,7-11,13,15H2,1-3H3
InChIKeyWAYWDUVVNKWCCL-UHFFFAOYSA-N
XLogP3.04
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 18352901
N-[[1-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]methanesulfonamide
CID 126804629
N-[1-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]-3-methylsulfonyl-1-oxopropan-2-yl]methanesulfonamide
CID 54442637
2,3-dimethyl-N-(2-methylpropyl)-4-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 81011675
N-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]propan-2-amine
CID 62513041
3-cyclopropyl-N-propyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 115831160
2-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 119649404
(2R)-2-fluoro-3-[3-(trifluoromethyl)phenyl]propanal
CID 70677220
N,3-dimethyl-3-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 115830913
N-[(4-methylcyclohexyl)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 63464067
N-[2-[3-(trifluoromethyl)phenyl]ethyl]methanesulfonamide
CID 5156375
1-(2-bromopropyl)-3-(trifluoromethyl)benzene
CID 14025642

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[[3-methyl-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]methyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide?
The IUPAC name of N-[1-[4-[[[3-methyl-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]methyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide (CID 18353113) is N-[1-[4-[[[3-methyl-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]methyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide.
What is the SMILES notation for N-[1-[4-[[[3-methyl-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]methyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide?
The canonical SMILES for N-[1-[4-[[[3-methyl-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]methyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide is CC(Cc1cccc(C(F)(F)F)c1)C(C)NCC1CCN(C(CC=O)NS(C)(=O)=O)CC1.
What is the InChIKey of N-[1-[4-[[[3-methyl-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]methyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide?
The InChIKey is WAYWDUVVNKWCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F3N3O3S/c1-16(13-19-5-4-6-20(14-19)22(23,24)25)17(2)26-15-18-7-10-28(11-8-18)21(9-12-29)27-32(3,30)31/h4-6,12,14,16-18,21,26-27H,7-11,13,15H2,1-3H3.
What are the key properties of N-[1-[4-[[[3-methyl-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]methyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide?
N-[1-[4-[[[3-methyl-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]methyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide has a molecular weight of 477.59 g/mol, XLogP of 3.04, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[[3-methyl-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]methyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide is sourced from PubChem (CID 18353113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).