(Z)-3-(4-chlorophenyl)-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobut-2-enamide

C18H16ClF3N2OS — CID 75362849

IUPAC(Z)-3-(4-chlorophenyl)-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobut-2-enamide
SMILESCc1csc(C(NC(=O)/C=C(/c2ccc(Cl)cc2)C(F)(F)F)C2CC2)n1
InChIInChI=1S/C18H16ClF3N2OS/c1-10-9-26-17(23-10)16(12-2-3-12)24-15(25)8-14(18(20,21)22)11-4-6-13(19)7-5-11/h4-9,12,16H,2-3H2,1H3,(H,24,25)/b14-8-
InChIKeyLAWDHULAAOJUAG-ZSOIEALJSA-N
MW400.85 g/mol
LogP5.32
Rot. Bonds5

About (Z)-3-(4-chlorophenyl)-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobut-2-enamide

(Z)-3-(4-chlorophenyl)-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobut-2-enamide (PubChem CID 75362849) has the molecular formula C18H16ClF3N2OS and a molecular weight of 400.85 g/mol. Its IUPAC name is (Z)-3-(4-chlorophenyl)-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobut-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-chlorophenyl)-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobut-2-enamide
PubChem CID75362849
Molecular FormulaC18H16ClF3N2OS
Molecular Weight400.85 g/mol
Exact Mass400.06
IUPAC Name(Z)-3-(4-chlorophenyl)-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobut-2-enamide
SMILESCc1csc(C(NC(=O)/C=C(/c2ccc(Cl)cc2)C(F)(F)F)C2CC2)n1
InChIInChI=1S/C18H16ClF3N2OS/c1-10-9-26-17(23-10)16(12-2-3-12)24-15(25)8-14(18(20,21)22)11-4-6-13(19)7-5-11/h4-9,12,16H,2-3H2,1H3,(H,24,25)/b14-8-
InChIKeyLAWDHULAAOJUAG-ZSOIEALJSA-N
XLogP5.32
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.85
LogP ≤ 55.32
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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-chlorophenyl)-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobut-2-enamide?
The IUPAC name of (Z)-3-(4-chlorophenyl)-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobut-2-enamide (CID 75362849) is (Z)-3-(4-chlorophenyl)-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobut-2-enamide.
What is the SMILES notation for (Z)-3-(4-chlorophenyl)-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobut-2-enamide?
The canonical SMILES for (Z)-3-(4-chlorophenyl)-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobut-2-enamide is Cc1csc(C(NC(=O)/C=C(/c2ccc(Cl)cc2)C(F)(F)F)C2CC2)n1.
What is the InChIKey of (Z)-3-(4-chlorophenyl)-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobut-2-enamide?
The InChIKey is LAWDHULAAOJUAG-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H16ClF3N2OS/c1-10-9-26-17(23-10)16(12-2-3-12)24-15(25)8-14(18(20,21)22)11-4-6-13(19)7-5-11/h4-9,12,16H,2-3H2,1H3,(H,24,25)/b14-8-.
What are the key properties of (Z)-3-(4-chlorophenyl)-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobut-2-enamide?
(Z)-3-(4-chlorophenyl)-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobut-2-enamide has a molecular weight of 400.85 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-chlorophenyl)-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobut-2-enamide is sourced from PubChem (CID 75362849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).