2-chloro-N-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

C20H23ClF3N3OS — CID 59186847

IUPAC2-chloro-N-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCc1nc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)sc1C
InChIInChI=1S/C20H23ClF3N3OS/c1-11-12(2)29-19(26-11)25-10-13-3-6-15(7-4-13)27-18(28)16-9-14(20(22,23)24)5-8-17(16)21/h5,8-9,13,15H,3-4,6-7,10H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyFBDAJXKOBAVFEV-UHFFFAOYSA-N
MW445.94 g/mol
LogP5.83
Rot. Bonds5

About 2-chloro-N-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

2-chloro-N-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 59186847) has the molecular formula C20H23ClF3N3OS and a molecular weight of 445.94 g/mol. Its IUPAC name is 2-chloro-N-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID59186847
Molecular FormulaC20H23ClF3N3OS
Molecular Weight445.94 g/mol
Exact Mass445.12
IUPAC Name2-chloro-N-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCc1nc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)sc1C
InChIInChI=1S/C20H23ClF3N3OS/c1-11-12(2)29-19(26-11)25-10-13-3-6-15(7-4-13)27-18(28)16-9-14(20(22,23)24)5-8-17(16)21/h5,8-9,13,15H,3-4,6-7,10H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyFBDAJXKOBAVFEV-UHFFFAOYSA-N
XLogP5.83
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.94
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 59186847) is 2-chloro-N-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is Cc1nc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)sc1C.
What is the InChIKey of 2-chloro-N-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is FBDAJXKOBAVFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N3OS/c1-11-12(2)29-19(26-11)25-10-13-3-6-15(7-4-13)27-18(28)16-9-14(20(22,23)24)5-8-17(16)21/h5,8-9,13,15H,3-4,6-7,10H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-chloro-N-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 445.94 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 59186847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).