(E)-4-hydroxy-N-[[2-(hydroxymethyl)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-N-methylbut-2-enamide

C27H33F3N2O4 — CID 168905465

IUPAC(E)-4-hydroxy-N-[[2-(hydroxymethyl)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-N-methylbut-2-enamide
SMILESCC/C(C)=C/N(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(CN(C)C(=O)/C=C/CO)c1CO
InChIInChI=1S/C27H33F3N2O4/c1-6-18(2)15-32(5)26-19(3)23(20-9-11-22(12-10-20)36-27(28,29)30)14-21(24(26)17-34)16-31(4)25(35)8-7-13-33/h7-12,14-15,33-34H,6,13,16-17H2,1-5H3/b8-7+,18-15+
InChIKeyCECXILCGCMEXPO-SOUYSHIPSA-N
MW506.57 g/mol
LogP5.31
Rot. Bonds10

About (E)-4-hydroxy-N-[[2-(hydroxymethyl)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-N-methylbut-2-enamide

(E)-4-hydroxy-N-[[2-(hydroxymethyl)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-N-methylbut-2-enamide (PubChem CID 168905465) has the molecular formula C27H33F3N2O4 and a molecular weight of 506.57 g/mol. Its IUPAC name is (E)-4-hydroxy-N-[[2-(hydroxymethyl)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-hydroxy-N-[[2-(hydroxymethyl)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-N-methylbut-2-enamide
PubChem CID168905465
Molecular FormulaC27H33F3N2O4
Molecular Weight506.57 g/mol
Exact Mass506.24
IUPAC Name(E)-4-hydroxy-N-[[2-(hydroxymethyl)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-N-methylbut-2-enamide
SMILESCC/C(C)=C/N(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(CN(C)C(=O)/C=C/CO)c1CO
InChIInChI=1S/C27H33F3N2O4/c1-6-18(2)15-32(5)26-19(3)23(20-9-11-22(12-10-20)36-27(28,29)30)14-21(24(26)17-34)16-31(4)25(35)8-7-13-33/h7-12,14-15,33-34H,6,13,16-17H2,1-5H3/b8-7+,18-15+
InChIKeyCECXILCGCMEXPO-SOUYSHIPSA-N
XLogP5.31
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-bromo-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methanol
CID 168904618
2-ethyl-N,6-dimethyl-3-(methylaminomethyl)-N-[(E)-2-methylbut-1-enyl]-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168905512
N-[[2-(2-hydroxyethylamino)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide
CID 168905023
N-[[3-(dimethylamino)-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-fluoroprop-2-enamide
CID 168904656
N-[[3-[1-fluoroethyl(methyl)amino]-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;propane
CID 168904692
2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168904688
2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;(E)-N,N,2-trimethylbut-1-en-1-amine
CID 168905590
ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 168904768
ethyl 2-bromo-3-[but-2-ynyl(methyl)amino]-4-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 168905287
N-[[7-[(1R)-1,2-dihydroxyethyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-6-yl]methyl]-N-methylprop-2-enamide
CID 168825452
[3-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]methanol
CID 168904719
N-[[3-[difluoromethyl-[(E)-prop-1-enyl]amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;ethane
CID 168904564

Frequently Asked Questions

What is the IUPAC name of (E)-4-hydroxy-N-[[2-(hydroxymethyl)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-N-methylbut-2-enamide?
The IUPAC name of (E)-4-hydroxy-N-[[2-(hydroxymethyl)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-N-methylbut-2-enamide (CID 168905465) is (E)-4-hydroxy-N-[[2-(hydroxymethyl)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-N-methylbut-2-enamide.
What is the SMILES notation for (E)-4-hydroxy-N-[[2-(hydroxymethyl)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-N-methylbut-2-enamide?
The canonical SMILES for (E)-4-hydroxy-N-[[2-(hydroxymethyl)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-N-methylbut-2-enamide is CC/C(C)=C/N(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(CN(C)C(=O)/C=C/CO)c1CO.
What is the InChIKey of (E)-4-hydroxy-N-[[2-(hydroxymethyl)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-N-methylbut-2-enamide?
The InChIKey is CECXILCGCMEXPO-SOUYSHIPSA-N. The full InChI is InChI=1S/C27H33F3N2O4/c1-6-18(2)15-32(5)26-19(3)23(20-9-11-22(12-10-20)36-27(28,29)30)14-21(24(26)17-34)16-31(4)25(35)8-7-13-33/h7-12,14-15,33-34H,6,13,16-17H2,1-5H3/b8-7+,18-15+.
What are the key properties of (E)-4-hydroxy-N-[[2-(hydroxymethyl)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-N-methylbut-2-enamide?
(E)-4-hydroxy-N-[[2-(hydroxymethyl)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-N-methylbut-2-enamide has a molecular weight of 506.57 g/mol, XLogP of 5.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-N-[[2-(hydroxymethyl)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-N-methylbut-2-enamide is sourced from PubChem (CID 168905465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).