N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

C22H23F3N2O4S — CID 4798388

IUPACN-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOc1ccc(NC(=O)C=Cc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C22H23F3N2O4S/c1-31-19-10-9-18(15-20(19)32(29,30)27-12-3-2-4-13-27)26-21(28)11-8-16-6-5-7-17(14-16)22(23,24)25/h5-11,14-15H,2-4,12-13H2,1H3,(H,26,28)
InChIKeyMPBVJEQGXBDTEW-UHFFFAOYSA-N
MW468.50 g/mol
LogP4.54
Rot. Bonds6

About N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 4798388) has the molecular formula C22H23F3N2O4S and a molecular weight of 468.50 g/mol. Its IUPAC name is N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID4798388
Molecular FormulaC22H23F3N2O4S
Molecular Weight468.50 g/mol
Exact Mass468.13
IUPAC NameN-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOc1ccc(NC(=O)C=Cc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C22H23F3N2O4S/c1-31-19-10-9-18(15-20(19)32(29,30)27-12-3-2-4-13-27)26-21(28)11-8-16-6-5-7-17(14-16)22(23,24)25/h5-11,14-15H,2-4,12-13H2,1H3,(H,26,28)
InChIKeyMPBVJEQGXBDTEW-UHFFFAOYSA-N
XLogP4.54
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 42991753
(E)-3-(3-methoxyphenyl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 75460082
(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-phenylprop-2-enamide
CID 2598603
N-(3-bromophenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4801360
(E)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)but-2-enamide
CID 6212937
N-(2,3-dihydro-1H-inden-5-yl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4291998
(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 27052476
(E)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 9427956
(E)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 9474157
(E)-N-(4-piperidin-1-ylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 7922480
(E)-N-(2-fluoro-5-methylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 26682263
(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 6052241

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 4798388) is N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is COc1ccc(NC(=O)C=Cc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is MPBVJEQGXBDTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O4S/c1-31-19-10-9-18(15-20(19)32(29,30)27-12-3-2-4-13-27)26-21(28)11-8-16-6-5-7-17(14-16)22(23,24)25/h5-11,14-15H,2-4,12-13H2,1H3,(H,26,28).
What are the key properties of N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 468.50 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 4798388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).