N-[4-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide

C22H20ClF3N2OS — CID 174683490

IUPACN-[4-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide
SMILESCCCCc1nc(NC(=O)c2ccccc2C(F)(F)F)sc1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H20ClF3N2OS/c1-2-3-8-18-19(13-14-9-11-15(23)12-10-14)30-21(27-18)28-20(29)16-6-4-5-7-17(16)22(24,25)26/h4-7,9-12H,2-3,8,13H2,1H3,(H,27,28,29)
InChIKeyIDNDRXSWPXMBSF-UHFFFAOYSA-N
MW452.93 g/mol
LogP7.00
Rot. Bonds7

About N-[4-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide

N-[4-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 174683490) has the molecular formula C22H20ClF3N2OS and a molecular weight of 452.93 g/mol. Its IUPAC name is N-[4-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide
PubChem CID174683490
Molecular FormulaC22H20ClF3N2OS
Molecular Weight452.93 g/mol
Exact Mass452.09
IUPAC NameN-[4-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide
SMILESCCCCc1nc(NC(=O)c2ccccc2C(F)(F)F)sc1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H20ClF3N2OS/c1-2-3-8-18-19(13-14-9-11-15(23)12-10-14)30-21(27-18)28-20(29)16-6-4-5-7-17(16)22(24,25)26/h4-7,9-12H,2-3,8,13H2,1H3,(H,27,28,29)
InChIKeyIDNDRXSWPXMBSF-UHFFFAOYSA-N
XLogP7.00
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.93
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-chlorobenzamide
CID 71617406
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorobenzoyl)benzamide
CID 46541850
N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-2-chlorobenzamide
CID 141313770
4-chloro-N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]benzamide
CID 43836537
N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-4-chlorobenzamide
CID 43836531
N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)benzamide
CID 5050280
2-chloro-N-[5-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-yl]benzamide
CID 43836464
N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-4-chlorobenzamide;hydrobromide
CID 141313772
N-(5-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)benzamide
CID 4813517
N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-fluorobenzamide
CID 43836519
2-butoxy-N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
CID 3276355
N-[(2R)-pentan-2-yl]-2-(trifluoromethyl)benzamide
CID 92850424

Frequently Asked Questions

What is the IUPAC name of N-[4-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide (CID 174683490) is N-[4-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide is CCCCc1nc(NC(=O)c2ccccc2C(F)(F)F)sc1Cc1ccc(Cl)cc1.
What is the InChIKey of N-[4-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is IDNDRXSWPXMBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2OS/c1-2-3-8-18-19(13-14-9-11-15(23)12-10-14)30-21(27-18)28-20(29)16-6-4-5-7-17(16)22(24,25)26/h4-7,9-12H,2-3,8,13H2,1H3,(H,27,28,29).
What are the key properties of N-[4-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide?
N-[4-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 452.93 g/mol, XLogP of 7.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 174683490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).