(E)-N-[(4-aminophenyl)methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide;hydroxysulfanylethene

C22H26F3N3O2S — CID 143617676

IUPAC(E)-N-[(4-aminophenyl)methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide;hydroxysulfanylethene
SMILESC=CSO.CC(C)Cc1nc(C(F)(F)F)ccc1/C=C/C(=O)NCc1ccc(N)cc1
InChIInChI=1S/C20H22F3N3O.C2H4OS/c1-13(2)11-17-15(5-9-18(26-17)20(21,22)23)6-10-19(27)25-12-14-3-7-16(24)8-4-14;1-2-4-3/h3-10,13H,11-12,24H2,1-2H3,(H,25,27);2-3H,1H2/b10-6+;
InChIKeyYKRZPZUECHPBBY-AAGWESIMSA-N
MW453.53 g/mol
LogP5.55
Rot. Bonds7

About (E)-N-[(4-aminophenyl)methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide;hydroxysulfanylethene

(E)-N-[(4-aminophenyl)methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide;hydroxysulfanylethene (PubChem CID 143617676) has the molecular formula C22H26F3N3O2S and a molecular weight of 453.53 g/mol. Its IUPAC name is (E)-N-[(4-aminophenyl)methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide;hydroxysulfanylethene.

Molecular Properties

Compound Name(E)-N-[(4-aminophenyl)methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide;hydroxysulfanylethene
PubChem CID143617676
Molecular FormulaC22H26F3N3O2S
Molecular Weight453.53 g/mol
Exact Mass453.17
IUPAC Name(E)-N-[(4-aminophenyl)methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide;hydroxysulfanylethene
SMILESC=CSO.CC(C)Cc1nc(C(F)(F)F)ccc1/C=C/C(=O)NCc1ccc(N)cc1
InChIInChI=1S/C20H22F3N3O.C2H4OS/c1-13(2)11-17-15(5-9-18(26-17)20(21,22)23)6-10-19(27)25-12-14-3-7-16(24)8-4-14;1-2-4-3/h3-10,13H,11-12,24H2,1-2H3,(H,25,27);2-3H,1H2/b10-6+;
InChIKeyYKRZPZUECHPBBY-AAGWESIMSA-N
XLogP5.55
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.53
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68787307
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24993497
(E)-N-[(4-amino-3,5-difluorophenyl)methyl]-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 89302042
N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68780420
(E)-3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 59598147
(Z)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68780015
(E)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24993172
methyl 3-[2-prop-2-enyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
CID 68794491
3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 68782970
(E)-3-(4-aminophenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 84557574
(E)-3-[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 59598287
(Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68782131

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-aminophenyl)methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide;hydroxysulfanylethene?
The IUPAC name of (E)-N-[(4-aminophenyl)methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide;hydroxysulfanylethene (CID 143617676) is (E)-N-[(4-aminophenyl)methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide;hydroxysulfanylethene.
What is the SMILES notation for (E)-N-[(4-aminophenyl)methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide;hydroxysulfanylethene?
The canonical SMILES for (E)-N-[(4-aminophenyl)methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide;hydroxysulfanylethene is C=CSO.CC(C)Cc1nc(C(F)(F)F)ccc1/C=C/C(=O)NCc1ccc(N)cc1.
What is the InChIKey of (E)-N-[(4-aminophenyl)methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide;hydroxysulfanylethene?
The InChIKey is YKRZPZUECHPBBY-AAGWESIMSA-N. The full InChI is InChI=1S/C20H22F3N3O.C2H4OS/c1-13(2)11-17-15(5-9-18(26-17)20(21,22)23)6-10-19(27)25-12-14-3-7-16(24)8-4-14;1-2-4-3/h3-10,13H,11-12,24H2,1-2H3,(H,25,27);2-3H,1H2/b10-6+;.
What are the key properties of (E)-N-[(4-aminophenyl)methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide;hydroxysulfanylethene?
(E)-N-[(4-aminophenyl)methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide;hydroxysulfanylethene has a molecular weight of 453.53 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-aminophenyl)methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide;hydroxysulfanylethene is sourced from PubChem (CID 143617676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).