N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide

C25H24ClF3N2OS — CID 134225601

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide
SMILESCc1cc(/C=C/C(c2cc(C)c(C)c(C)c2)C(F)(F)F)ccc1C(=O)NCc1cnc(Cl)s1
InChIInChI=1S/C25H24ClF3N2OS/c1-14-10-19(11-15(2)17(14)4)22(25(27,28)29)8-6-18-5-7-21(16(3)9-18)23(32)30-12-20-13-31-24(26)33-20/h5-11,13,22H,12H2,1-4H3,(H,30,32)/b8-6+
InChIKeyKCZZYYNMQHIZLR-SOFGYWHQSA-N
MW492.99 g/mol
LogP7.32
Rot. Bonds6

About N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide (PubChem CID 134225601) has the molecular formula C25H24ClF3N2OS and a molecular weight of 492.99 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide
PubChem CID134225601
Molecular FormulaC25H24ClF3N2OS
Molecular Weight492.99 g/mol
Exact Mass492.12
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide
SMILESCc1cc(/C=C/C(c2cc(C)c(C)c(C)c2)C(F)(F)F)ccc1C(=O)NCc1cnc(Cl)s1
InChIInChI=1S/C25H24ClF3N2OS/c1-14-10-19(11-15(2)17(14)4)22(25(27,28)29)8-6-18-5-7-21(16(3)9-18)23(32)30-12-20-13-31-24(26)33-20/h5-11,13,22H,12H2,1-4H3,(H,30,32)/b8-6+
InChIKeyKCZZYYNMQHIZLR-SOFGYWHQSA-N
XLogP7.32
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.99
LogP ≤ 57.32
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]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide (CID 134225601) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide is Cc1cc(/C=C/C(c2cc(C)c(C)c(C)c2)C(F)(F)F)ccc1C(=O)NCc1cnc(Cl)s1.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide?
The InChIKey is KCZZYYNMQHIZLR-SOFGYWHQSA-N. The full InChI is InChI=1S/C25H24ClF3N2OS/c1-14-10-19(11-15(2)17(14)4)22(25(27,28)29)8-6-18-5-7-21(16(3)9-18)23(32)30-12-20-13-31-24(26)33-20/h5-11,13,22H,12H2,1-4H3,(H,30,32)/b8-6+.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide has a molecular weight of 492.99 g/mol, XLogP of 7.32, 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]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide is sourced from PubChem (CID 134225601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).