N-[1-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]-3-methylsulfonyl-1-oxopropan-2-yl]methanesulfonamide

C23H36F3N3O5S2 — CID 54442637

IUPACN-[1-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]-3-methylsulfonyl-1-oxopropan-2-yl]methanesulfonamide
SMILESCCN(CC1CCN(C(=O)C(CS(C)(=O)=O)NS(C)(=O)=O)CC1)C(C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H36F3N3O5S2/c1-5-28(17(2)13-19-7-6-8-20(14-19)23(24,25)26)15-18-9-11-29(12-10-18)22(30)21(16-35(3,31)32)27-36(4,33)34/h6-8,14,17-18,21,27H,5,9-13,15-16H2,1-4H3
InChIKeyWPFDBXXPNFLYTF-UHFFFAOYSA-N
MW555.69 g/mol
LogP2.16
Rot. Bonds11

About N-[1-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]-3-methylsulfonyl-1-oxopropan-2-yl]methanesulfonamide

N-[1-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]-3-methylsulfonyl-1-oxopropan-2-yl]methanesulfonamide (PubChem CID 54442637) has the molecular formula C23H36F3N3O5S2 and a molecular weight of 555.69 g/mol. Its IUPAC name is N-[1-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]-3-methylsulfonyl-1-oxopropan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]-3-methylsulfonyl-1-oxopropan-2-yl]methanesulfonamide
PubChem CID54442637
Molecular FormulaC23H36F3N3O5S2
Molecular Weight555.69 g/mol
Exact Mass555.20
IUPAC NameN-[1-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]-3-methylsulfonyl-1-oxopropan-2-yl]methanesulfonamide
SMILESCCN(CC1CCN(C(=O)C(CS(C)(=O)=O)NS(C)(=O)=O)CC1)C(C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H36F3N3O5S2/c1-5-28(17(2)13-19-7-6-8-20(14-19)23(24,25)26)15-18-9-11-29(12-10-18)22(30)21(16-35(3,31)32)27-36(4,33)34/h6-8,14,17-18,21,27H,5,9-13,15-16H2,1-4H3
InChIKeyWPFDBXXPNFLYTF-UHFFFAOYSA-N
XLogP2.16
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.69
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]-3-methylsulfonyl-1-oxopropan-2-yl]methanesulfonamide with MolForge

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Related Compounds

N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 18352901
4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride
CID 18353002
cyclohexyl-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate
CID 18353067
N-[3-[2-[(1-methylsulfonylpiperidin-4-yl)methyl-propylamino]propyl]phenyl]-4-(trifluoromethyl)benzamide;hydrochloride
CID 18353029
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 111561047
4-[[1-(3-chlorophenyl)propan-2-yl-ethylamino]methyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 18353084
1-(3-chlorophenyl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine
CID 18352733
(3R)-1-[(2R)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid
CID 124692978
N-cyclopropyl-N-[1-[2-(methylamino)-3-(3-methylphenyl)propanoyl]piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 68984680
(2R)-1-[(3R)-3-aminopiperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 124593410
N-[(2S)-1-oxo-3-pyridin-2-yl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]methanesulfonamide
CID 59447235
2-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 119649404

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]-3-methylsulfonyl-1-oxopropan-2-yl]methanesulfonamide?
The IUPAC name of 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) is N-[1-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]-3-methylsulfonyl-1-oxopropan-2-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]-3-methylsulfonyl-1-oxopropan-2-yl]methanesulfonamide?
The canonical SMILES for N-[1-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]-3-methylsulfonyl-1-oxopropan-2-yl]methanesulfonamide is CCN(CC1CCN(C(=O)C(CS(C)(=O)=O)NS(C)(=O)=O)CC1)C(C)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]-3-methylsulfonyl-1-oxopropan-2-yl]methanesulfonamide?
The InChIKey is WPFDBXXPNFLYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F3N3O5S2/c1-5-28(17(2)13-19-7-6-8-20(14-19)23(24,25)26)15-18-9-11-29(12-10-18)22(30)21(16-35(3,31)32)27-36(4,33)34/h6-8,14,17-18,21,27H,5,9-13,15-16H2,1-4H3.
What are the key properties of N-[1-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]-3-methylsulfonyl-1-oxopropan-2-yl]methanesulfonamide?
N-[1-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]-3-methylsulfonyl-1-oxopropan-2-yl]methanesulfonamide has a molecular weight of 555.69 g/mol, XLogP of 2.16, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]-3-methylsulfonyl-1-oxopropan-2-yl]methanesulfonamide is sourced from PubChem (CID 54442637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).