(E)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide

C20H17ClFN3O — CID 9247948

IUPAC(E)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCn1ccnc1[C@@H](NC(=O)/C=C/c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClFN3O/c1-25-13-12-23-20(25)19(15-5-7-16(21)8-6-15)24-18(26)11-4-14-2-9-17(22)10-3-14/h2-13,19H,1H3,(H,24,26)/b11-4+/t19-/m0/s1
InChIKeyZYTRJVGJMLOKPX-RRPUDGLYSA-N
MW369.83 g/mol
LogP4.13
Rot. Bonds5

About (E)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide

(E)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 9247948) has the molecular formula C20H17ClFN3O and a molecular weight of 369.83 g/mol. Its IUPAC name is (E)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID9247948
Molecular FormulaC20H17ClFN3O
Molecular Weight369.83 g/mol
Exact Mass369.10
IUPAC Name(E)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCn1ccnc1[C@@H](NC(=O)/C=C/c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClFN3O/c1-25-13-12-23-20(25)19(15-5-7-16(21)8-6-15)24-18(26)11-4-14-2-9-17(22)10-3-14/h2-13,19H,1H3,(H,24,26)/b11-4+/t19-/m0/s1
InChIKeyZYTRJVGJMLOKPX-RRPUDGLYSA-N
XLogP4.13
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-bromophenyl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 43016440
(E)-3-(4-chloro-3-nitrophenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 55462497
(E)-3-(4-chlorophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 24625709
(E)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 55491500
(E)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 46642025
(E)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(furan-2-yl)prop-2-enamide
CID 46629130
(E)-3-(3-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 55454038
N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methylbut-2-enamide
CID 43048455
(E)-3-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 24529708
(E)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-quinolin-8-ylprop-2-enamide
CID 18209299
(Z)-3-(4-tert-butylphenyl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 97433264
3,5-dichloro-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 46512997

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide (CID 9247948) is (E)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide is Cn1ccnc1[C@@H](NC(=O)/C=C/c1ccc(F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is ZYTRJVGJMLOKPX-RRPUDGLYSA-N. The full InChI is InChI=1S/C20H17ClFN3O/c1-25-13-12-23-20(25)19(15-5-7-16(21)8-6-15)24-18(26)11-4-14-2-9-17(22)10-3-14/h2-13,19H,1H3,(H,24,26)/b11-4+/t19-/m0/s1.
What are the key properties of (E)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 369.83 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 9247948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).