N-[[3-[but-2-ynyl(difluoromethyl)amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide

C25H25F5N2O3 — CID 168905187

IUPACN-[[3-[but-2-ynyl(difluoromethyl)amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c(C)c(N(CC#CC)C(F)F)c1CCO
InChIInChI=1S/C25H25F5N2O3/c1-4-6-12-32(24(26)27)23-16(3)21(17-7-9-19(10-8-17)35-25(28,29)30)14-18(20(23)11-13-33)15-31-22(34)5-2/h5,7-10,14,24,33H,2,11-13,15H2,1,3H3,(H,31,34)
InChIKeyFTVIJVGVOKQSOU-UHFFFAOYSA-N
MW496.48 g/mol
LogP4.95
Rot. Bonds10

About N-[[3-[but-2-ynyl(difluoromethyl)amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide

N-[[3-[but-2-ynyl(difluoromethyl)amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide (PubChem CID 168905187) has the molecular formula C25H25F5N2O3 and a molecular weight of 496.48 g/mol. Its IUPAC name is N-[[3-[but-2-ynyl(difluoromethyl)amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[3-[but-2-ynyl(difluoromethyl)amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide
PubChem CID168905187
Molecular FormulaC25H25F5N2O3
Molecular Weight496.48 g/mol
Exact Mass496.18
IUPAC NameN-[[3-[but-2-ynyl(difluoromethyl)amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c(C)c(N(CC#CC)C(F)F)c1CCO
InChIInChI=1S/C25H25F5N2O3/c1-4-6-12-32(24(26)27)23-16(3)21(17-7-9-19(10-8-17)35-25(28,29)30)14-18(20(23)11-13-33)15-31-22(34)5-2/h5,7-10,14,24,33H,2,11-13,15H2,1,3H3,(H,31,34)
InChIKeyFTVIJVGVOKQSOU-UHFFFAOYSA-N
XLogP4.95
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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
N-[[3-[1-fluoroethyl(methyl)amino]-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;propane
CID 168904692
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-[[2-cyano-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-3-[methyl(prop-1-ynyl)amino]phenyl]methyl]prop-2-enamide
CID 168905293
N-[[3-(dimethylamino)-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-fluoroprop-2-enamide
CID 168904656
ethyl 2-bromo-3-[but-2-ynyl(methyl)amino]-4-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 168905287
N-[[5-(1-hydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]prop-2-enamide
CID 168825296
N-[[2-cyano-3-ethyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide
CID 168905481
N-[[4-[(1S,2S)-1,2-dihydroxypropyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide
CID 168825334
3-methyl-5-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]benzimidazole-4-carboxamide
CID 168825222
2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168904688
ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 168904768

Frequently Asked Questions

What is the IUPAC name of N-[[3-[but-2-ynyl(difluoromethyl)amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[3-[but-2-ynyl(difluoromethyl)amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide (CID 168905187) is N-[[3-[but-2-ynyl(difluoromethyl)amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[3-[but-2-ynyl(difluoromethyl)amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[3-[but-2-ynyl(difluoromethyl)amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c(C)c(N(CC#CC)C(F)F)c1CCO.
What is the InChIKey of N-[[3-[but-2-ynyl(difluoromethyl)amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide?
The InChIKey is FTVIJVGVOKQSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F5N2O3/c1-4-6-12-32(24(26)27)23-16(3)21(17-7-9-19(10-8-17)35-25(28,29)30)14-18(20(23)11-13-33)15-31-22(34)5-2/h5,7-10,14,24,33H,2,11-13,15H2,1,3H3,(H,31,34).
What are the key properties of N-[[3-[but-2-ynyl(difluoromethyl)amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide?
N-[[3-[but-2-ynyl(difluoromethyl)amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide has a molecular weight of 496.48 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[but-2-ynyl(difluoromethyl)amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 168905187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).