methyl 4-[[[4-(trifluoromethyl)phenyl]methylsulfonylamino]methyl]piperidine-1-carboxylate

C16H21F3N2O4S — CID 71786831

IUPACmethyl 4-[[[4-(trifluoromethyl)phenyl]methylsulfonylamino]methyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(CNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H21F3N2O4S/c1-25-15(22)21-8-6-12(7-9-21)10-20-26(23,24)11-13-2-4-14(5-3-13)16(17,18)19/h2-5,12,20H,6-11H2,1H3
InChIKeyOQBGIFRSHAYUIU-UHFFFAOYSA-N
MW394.42 g/mol
LogP2.60
Rot. Bonds5

About methyl 4-[[[4-(trifluoromethyl)phenyl]methylsulfonylamino]methyl]piperidine-1-carboxylate

methyl 4-[[[4-(trifluoromethyl)phenyl]methylsulfonylamino]methyl]piperidine-1-carboxylate (PubChem CID 71786831) has the molecular formula C16H21F3N2O4S and a molecular weight of 394.42 g/mol. Its IUPAC name is methyl 4-[[[4-(trifluoromethyl)phenyl]methylsulfonylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[4-(trifluoromethyl)phenyl]methylsulfonylamino]methyl]piperidine-1-carboxylate
PubChem CID71786831
Molecular FormulaC16H21F3N2O4S
Molecular Weight394.42 g/mol
Exact Mass394.12
IUPAC Namemethyl 4-[[[4-(trifluoromethyl)phenyl]methylsulfonylamino]methyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(CNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H21F3N2O4S/c1-25-15(22)21-8-6-12(7-9-21)10-20-26(23,24)11-13-2-4-14(5-3-13)16(17,18)19/h2-5,12,20H,6-11H2,1H3
InChIKeyOQBGIFRSHAYUIU-UHFFFAOYSA-N
XLogP2.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 91813049
4-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylic acid
CID 174678128
tert-butyl (3R)-3-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate
CID 66559419
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 119646509
1-phenyl-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]methanesulfonamide
CID 121108054
tert-butyl 4-[[(3-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 71630261
[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63248675
N-ethyl-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 68662627
N-(methylaminomethyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 167065322
4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 152770738
N-[[(3S)-1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210694
methyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 133273523

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-(trifluoromethyl)phenyl]methylsulfonylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[[[4-(trifluoromethyl)phenyl]methylsulfonylamino]methyl]piperidine-1-carboxylate (CID 71786831) is methyl 4-[[[4-(trifluoromethyl)phenyl]methylsulfonylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[[[4-(trifluoromethyl)phenyl]methylsulfonylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[[[4-(trifluoromethyl)phenyl]methylsulfonylamino]methyl]piperidine-1-carboxylate is COC(=O)N1CCC(CNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of methyl 4-[[[4-(trifluoromethyl)phenyl]methylsulfonylamino]methyl]piperidine-1-carboxylate?
The InChIKey is OQBGIFRSHAYUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O4S/c1-25-15(22)21-8-6-12(7-9-21)10-20-26(23,24)11-13-2-4-14(5-3-13)16(17,18)19/h2-5,12,20H,6-11H2,1H3.
What are the key properties of methyl 4-[[[4-(trifluoromethyl)phenyl]methylsulfonylamino]methyl]piperidine-1-carboxylate?
methyl 4-[[[4-(trifluoromethyl)phenyl]methylsulfonylamino]methyl]piperidine-1-carboxylate has a molecular weight of 394.42 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4-(trifluoromethyl)phenyl]methylsulfonylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71786831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).