N-[[(2R)-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide

C17H21F3N2O3S — CID 31999391

IUPACN-[[(2R)-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@H]1CCCCN1C(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H21F3N2O3S/c1-26(24,25)21-12-15-4-2-3-11-22(15)16(23)10-7-13-5-8-14(9-6-13)17(18,19)20/h5-10,15,21H,2-4,11-12H2,1H3/b10-7+/t15-/m1/s1
InChIKeyHFYYJLZUPRTFTB-JOZWUWCOSA-N
MW390.43 g/mol
LogP2.65
Rot. Bonds5

About N-[[(2R)-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide

N-[[(2R)-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide (PubChem CID 31999391) has the molecular formula C17H21F3N2O3S and a molecular weight of 390.43 g/mol. Its IUPAC name is N-[[(2R)-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(2R)-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
PubChem CID31999391
Molecular FormulaC17H21F3N2O3S
Molecular Weight390.43 g/mol
Exact Mass390.12
IUPAC NameN-[[(2R)-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@H]1CCCCN1C(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H21F3N2O3S/c1-26(24,25)21-12-15-4-2-3-11-22(15)16(23)10-7-13-5-8-14(9-6-13)17(18,19)20/h5-10,15,21H,2-4,11-12H2,1H3/b10-7+/t15-/m1/s1
InChIKeyHFYYJLZUPRTFTB-JOZWUWCOSA-N
XLogP2.65
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[(2R)-1-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 97433339
N-[[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43062849
N-[[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43073293
1-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 69361115
N-[[1-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43073373
N-[[1-[(E)-3-naphthalen-1-ylprop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43073434
1-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 71885729
(E)-1-(2-ethylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 134028254
N-[[1-[3-(4-tert-butylphenyl)propanoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 55678133
N-[[1-[2-(4-methylphenyl)acetyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43073346
N-[[1-[2-(2,2,2-trifluoroethylamino)acetyl]piperidin-2-yl]methyl]methanesulfonamide
CID 78933697
(E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one
CID 116635920

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(2R)-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide (CID 31999391) is N-[[(2R)-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(2R)-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(2R)-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide is CS(=O)(=O)NC[C@H]1CCCCN1C(=O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[[(2R)-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide?
The InChIKey is HFYYJLZUPRTFTB-JOZWUWCOSA-N. The full InChI is InChI=1S/C17H21F3N2O3S/c1-26(24,25)21-12-15-4-2-3-11-22(15)16(23)10-7-13-5-8-14(9-6-13)17(18,19)20/h5-10,15,21H,2-4,11-12H2,1H3/b10-7+/t15-/m1/s1.
What are the key properties of N-[[(2R)-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide?
N-[[(2R)-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide has a molecular weight of 390.43 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 31999391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).