N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide

C24H22ClF3N2OS — CID 134217811

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide
SMILESCc1cc(C)cc(C(/C=C/c2ccc(C(=O)NCc3cnc(Cl)s3)c(C)c2)C(F)(F)F)c1
InChIInChI=1S/C24H22ClF3N2OS/c1-14-8-15(2)10-18(9-14)21(24(26,27)28)7-5-17-4-6-20(16(3)11-17)22(31)29-12-19-13-30-23(25)32-19/h4-11,13,21H,12H2,1-3H3,(H,29,31)/b7-5+
InChIKeyRIVAPZXKGUPUJQ-FNORWQNLSA-N
MW478.97 g/mol
LogP7.01
Rot. Bonds6

About N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide (PubChem CID 134217811) has the molecular formula C24H22ClF3N2OS and a molecular weight of 478.97 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide
PubChem CID134217811
Molecular FormulaC24H22ClF3N2OS
Molecular Weight478.97 g/mol
Exact Mass478.11
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide
SMILESCc1cc(C)cc(C(/C=C/c2ccc(C(=O)NCc3cnc(Cl)s3)c(C)c2)C(F)(F)F)c1
InChIInChI=1S/C24H22ClF3N2OS/c1-14-8-15(2)10-18(9-14)21(24(26,27)28)7-5-17-4-6-20(16(3)11-17)22(31)29-12-19-13-30-23(25)32-19/h4-11,13,21H,12H2,1-3H3,(H,29,31)/b7-5+
InChIKeyRIVAPZXKGUPUJQ-FNORWQNLSA-N
XLogP7.01
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.97
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide (CID 134217811) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide is Cc1cc(C)cc(C(/C=C/c2ccc(C(=O)NCc3cnc(Cl)s3)c(C)c2)C(F)(F)F)c1.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide?
The InChIKey is RIVAPZXKGUPUJQ-FNORWQNLSA-N. The full InChI is InChI=1S/C24H22ClF3N2OS/c1-14-8-15(2)10-18(9-14)21(24(26,27)28)7-5-17-4-6-20(16(3)11-17)22(31)29-12-19-13-30-23(25)32-19/h4-11,13,21H,12H2,1-3H3,(H,29,31)/b7-5+.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide has a molecular weight of 478.97 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide is sourced from PubChem (CID 134217811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).