N-[[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide

C16H18F6N2O3S — CID 55666094

IUPACN-[[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H18F6N2O3S/c1-28(26,27)23-8-10-3-2-4-24(9-10)14(25)11-5-12(15(17,18)19)7-13(6-11)16(20,21)22/h5-7,10,23H,2-4,8-9H2,1H3
InChIKeyQKLSWBHBKQFXOW-UHFFFAOYSA-N
MW432.39 g/mol
LogP3.13
Rot. Bonds4

About N-[[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide

N-[[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide (PubChem CID 55666094) has the molecular formula C16H18F6N2O3S and a molecular weight of 432.39 g/mol. Its IUPAC name is N-[[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide
PubChem CID55666094
Molecular FormulaC16H18F6N2O3S
Molecular Weight432.39 g/mol
Exact Mass432.09
IUPAC NameN-[[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H18F6N2O3S/c1-28(26,27)23-8-10-3-2-4-24(9-10)14(25)11-5-12(15(17,18)19)7-13(6-11)16(20,21)22/h5-7,10,23H,2-4,8-9H2,1H3
InChIKeyQKLSWBHBKQFXOW-UHFFFAOYSA-N
XLogP3.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396545
N-[[1-(4-aminobenzoyl)piperidin-3-yl]methyl]methanesulfonamide
CID 60963148
[3,5-bis(trifluoromethyl)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90584672
N-[[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]methyl]methanesulfonamide
CID 51079196
N-[[1-(7,8-dihydronaphthalene-2-carbonyl)piperidin-3-yl]methyl]methanesulfonamide
CID 146085244
N-[[1-[3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 47029615
N-[[(3S)-1-(2-bromobenzoyl)piperidin-3-yl]methyl]methanesulfonamide
CID 51889560
N-[[1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 47044267
[3-(1-aminoethyl)piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119594442
N-[[1-(3-methylfuran-2-carbonyl)piperidin-3-yl]methyl]methanesulfonamide
CID 47180844
N-[[(3R)-1-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 100842649
N-[[1-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210343

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide (CID 55666094) is N-[[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide is CS(=O)(=O)NCC1CCCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of N-[[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide?
The InChIKey is QKLSWBHBKQFXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F6N2O3S/c1-28(26,27)23-8-10-3-2-4-24(9-10)14(25)11-5-12(15(17,18)19)7-13(6-11)16(20,21)22/h5-7,10,23H,2-4,8-9H2,1H3.
What are the key properties of N-[[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide?
N-[[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide has a molecular weight of 432.39 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 55666094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).