(E)-N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

C22H19F3N2O3S — CID 75390651

IUPAC(E)-N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
SMILESCc1nc(COc2cccc(/C=C/C(=O)NC(CO)c3cc(F)c(F)c(F)c3)c2)cs1
InChIInChI=1S/C22H19F3N2O3S/c1-13-26-16(12-31-13)11-30-17-4-2-3-14(7-17)5-6-21(29)27-20(10-28)15-8-18(23)22(25)19(24)9-15/h2-9,12,20,28H,10-11H2,1H3,(H,27,29)/b6-5+
InChIKeyOUVCVQXFJAYBEX-AATRIKPKSA-N
MW448.47 g/mol
LogP4.31
Rot. Bonds8

About (E)-N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

(E)-N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (PubChem CID 75390651) has the molecular formula C22H19F3N2O3S and a molecular weight of 448.47 g/mol. Its IUPAC name is (E)-N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
PubChem CID75390651
Molecular FormulaC22H19F3N2O3S
Molecular Weight448.47 g/mol
Exact Mass448.11
IUPAC Name(E)-N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
SMILESCc1nc(COc2cccc(/C=C/C(=O)NC(CO)c3cc(F)c(F)c(F)c3)c2)cs1
InChIInChI=1S/C22H19F3N2O3S/c1-13-26-16(12-31-13)11-30-17-4-2-3-14(7-17)5-6-21(29)27-20(10-28)15-8-18(23)22(25)19(24)9-15/h2-9,12,20,28H,10-11H2,1H3,(H,27,29)/b6-5+
InChIKeyOUVCVQXFJAYBEX-AATRIKPKSA-N
XLogP4.31
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide
CID 16590226
(E)-N-(2,4-difluorophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16591141
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(1-pyridin-2-ylethyl)prop-2-enamide
CID 46491012
(E)-N-(2-methylsulfanylphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24593016
(E)-N-[2-(4-fluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 26022578
N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 103599713
(E)-N-(3-methoxyphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16590331
(E)-N-(2-iodophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16590459
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 46571641
(E)-N-(4-fluoro-3-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 26017218
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 26130380
dimethyl 5-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 24592836

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (CID 75390651) is (E)-N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is Cc1nc(COc2cccc(/C=C/C(=O)NC(CO)c3cc(F)c(F)c(F)c3)c2)cs1.
What is the InChIKey of (E)-N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The InChIKey is OUVCVQXFJAYBEX-AATRIKPKSA-N. The full InChI is InChI=1S/C22H19F3N2O3S/c1-13-26-16(12-31-13)11-30-17-4-2-3-14(7-17)5-6-21(29)27-20(10-28)15-8-18(23)22(25)19(24)9-15/h2-9,12,20,28H,10-11H2,1H3,(H,27,29)/b6-5+.
What are the key properties of (E)-N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
(E)-N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide has a molecular weight of 448.47 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 75390651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).