(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]prop-2-enamide

C20H20ClF3N2O2S — CID 37101741

IUPAC(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)NC[C@H](c1cccs1)N1CCOCC1
InChIInChI=1S/C20H20ClF3N2O2S/c21-16-5-3-14(12-15(16)20(22,23)24)4-6-19(27)25-13-17(18-2-1-11-29-18)26-7-9-28-10-8-26/h1-6,11-12,17H,7-10,13H2,(H,25,27)/b6-4+/t17-/m1/s1
InChIKeyANQYZIWKGLBVNK-UKINESCASA-N
MW444.91 g/mol
LogP4.62
Rot. Bonds6

About (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]prop-2-enamide

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]prop-2-enamide (PubChem CID 37101741) has the molecular formula C20H20ClF3N2O2S and a molecular weight of 444.91 g/mol. Its IUPAC name is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]prop-2-enamide
PubChem CID37101741
Molecular FormulaC20H20ClF3N2O2S
Molecular Weight444.91 g/mol
Exact Mass444.09
IUPAC Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)NC[C@H](c1cccs1)N1CCOCC1
InChIInChI=1S/C20H20ClF3N2O2S/c21-16-5-3-14(12-15(16)20(22,23)24)4-6-19(27)25-13-17(18-2-1-11-29-18)26-7-9-28-10-8-26/h1-6,11-12,17H,7-10,13H2,(H,25,27)/b6-4+/t17-/m1/s1
InChIKeyANQYZIWKGLBVNK-UKINESCASA-N
XLogP4.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.91
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 60594629
3-(3,4-dimethoxyphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)prop-2-enamide
CID 5207843
N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-2-(trifluoromethyl)benzamide
CID 39951261
N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]prop-2-enamide
CID 7713761
(E)-3-(5-bromofuran-2-yl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)prop-2-enamide
CID 47005195
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]prop-2-enamide
CID 33029863
(E)-3-(3-chloro-4-methylphenyl)-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 134056100
5-chloro-2-fluoro-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)benzamide
CID 18148637
1-amino-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)cyclopropane-1-carboxamide
CID 65464082
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide
CID 78783054
2-(4-chlorophenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide
CID 4964221
(E)-3-(4-chlorophenyl)-N-[(2S)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]prop-2-enamide
CID 35576965

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]prop-2-enamide (CID 37101741) is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)NC[C@H](c1cccs1)N1CCOCC1.
What is the InChIKey of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]prop-2-enamide?
The InChIKey is ANQYZIWKGLBVNK-UKINESCASA-N. The full InChI is InChI=1S/C20H20ClF3N2O2S/c21-16-5-3-14(12-15(16)20(22,23)24)4-6-19(27)25-13-17(18-2-1-11-29-18)26-7-9-28-10-8-26/h1-6,11-12,17H,7-10,13H2,(H,25,27)/b6-4+/t17-/m1/s1.
What are the key properties of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]prop-2-enamide?
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]prop-2-enamide has a molecular weight of 444.91 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]prop-2-enamide is sourced from PubChem (CID 37101741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).