(E)-N-[(4-amino-3,5-difluorophenyl)methyl]-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

C20H20F5N3O — CID 89302042

IUPAC(E)-N-[(4-amino-3,5-difluorophenyl)methyl]-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESCCC(C)c1nc(C(F)(F)F)ccc1/C=C/C(=O)NCc1cc(F)c(N)c(F)c1
InChIInChI=1S/C20H20F5N3O/c1-3-11(2)19-13(4-6-16(28-19)20(23,24)25)5-7-17(29)27-10-12-8-14(21)18(26)15(22)9-12/h4-9,11H,3,10,26H2,1-2H3,(H,27,29)/b7-5+
InChIKeyRPMCLBCYNCLXCC-FNORWQNLSA-N
MW413.39 g/mol
LogP4.80
Rot. Bonds6

About (E)-N-[(4-amino-3,5-difluorophenyl)methyl]-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

(E)-N-[(4-amino-3,5-difluorophenyl)methyl]-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 89302042) has the molecular formula C20H20F5N3O and a molecular weight of 413.39 g/mol. Its IUPAC name is (E)-N-[(4-amino-3,5-difluorophenyl)methyl]-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-amino-3,5-difluorophenyl)methyl]-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
PubChem CID89302042
Molecular FormulaC20H20F5N3O
Molecular Weight413.39 g/mol
Exact Mass413.15
IUPAC Name(E)-N-[(4-amino-3,5-difluorophenyl)methyl]-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESCCC(C)c1nc(C(F)(F)F)ccc1/C=C/C(=O)NCc1cc(F)c(N)c(F)c1
InChIInChI=1S/C20H20F5N3O/c1-3-11(2)19-13(4-6-16(28-19)20(23,24)25)5-7-17(29)27-10-12-8-14(21)18(26)15(22)9-12/h4-9,11H,3,10,26H2,1-2H3,(H,27,29)/b7-5+
InChIKeyRPMCLBCYNCLXCC-FNORWQNLSA-N
XLogP4.80
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(2R)-butan-2-yl]-6-(trifluoromethyl)-3-pyridinyl]-N-[2-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
CID 69042645
(E)-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68787164
(Z)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68787307
3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 68782970
3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
CID 68780726
(Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68782131
(E)-3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 59598147
(E)-N-[(4-aminophenyl)methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide;hydroxysulfanylethene
CID 143617676
ethyl 1-[3-[(E)-3-[[3-fluoro-4-(methylamino)phenyl]methylamino]-3-oxoprop-1-enyl]-6-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 143617591
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24993497
(E)-3-[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 59598287
(E)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methylbutoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24992512

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-amino-3,5-difluorophenyl)methyl]-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-[(4-amino-3,5-difluorophenyl)methyl]-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 89302042) is (E)-N-[(4-amino-3,5-difluorophenyl)methyl]-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-amino-3,5-difluorophenyl)methyl]-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(4-amino-3,5-difluorophenyl)methyl]-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is CCC(C)c1nc(C(F)(F)F)ccc1/C=C/C(=O)NCc1cc(F)c(N)c(F)c1.
What is the InChIKey of (E)-N-[(4-amino-3,5-difluorophenyl)methyl]-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The InChIKey is RPMCLBCYNCLXCC-FNORWQNLSA-N. The full InChI is InChI=1S/C20H20F5N3O/c1-3-11(2)19-13(4-6-16(28-19)20(23,24)25)5-7-17(29)27-10-12-8-14(21)18(26)15(22)9-12/h4-9,11H,3,10,26H2,1-2H3,(H,27,29)/b7-5+.
What are the key properties of (E)-N-[(4-amino-3,5-difluorophenyl)methyl]-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
(E)-N-[(4-amino-3,5-difluorophenyl)methyl]-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 413.39 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-amino-3,5-difluorophenyl)methyl]-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 89302042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).