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

C20H23ClF3N3OS — CID 142787981

IUPAC2-chloro-3-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCc1nc(NCC2CCC(c3cc(C(F)(F)F)cc(C(N)=O)c3Cl)CC2)sc1C
InChIInChI=1S/C20H23ClF3N3OS/c1-10-11(2)29-19(27-10)26-9-12-3-5-13(6-4-12)15-7-14(20(22,23)24)8-16(17(15)21)18(25)28/h7-8,12-13H,3-6,9H2,1-2H3,(H2,25,28)(H,26,27)
InChIKeyKYPIUJPSMXNLGN-UHFFFAOYSA-N
MW445.94 g/mol
LogP5.92
Rot. Bonds5

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

2-chloro-3-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 142787981) has the molecular formula C20H23ClF3N3OS and a molecular weight of 445.94 g/mol. Its IUPAC name is 2-chloro-3-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-3-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID142787981
Molecular FormulaC20H23ClF3N3OS
Molecular Weight445.94 g/mol
Exact Mass445.12
IUPAC Name2-chloro-3-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCc1nc(NCC2CCC(c3cc(C(F)(F)F)cc(C(N)=O)c3Cl)CC2)sc1C
InChIInChI=1S/C20H23ClF3N3OS/c1-10-11(2)29-19(27-10)26-9-12-3-5-13(6-4-12)15-7-14(20(22,23)24)8-16(17(15)21)18(25)28/h7-8,12-13H,3-6,9H2,1-2H3,(H2,25,28)(H,26,27)
InChIKeyKYPIUJPSMXNLGN-UHFFFAOYSA-N
XLogP5.92
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.94
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-3-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 142787981) is 2-chloro-3-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-3-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-3-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is Cc1nc(NCC2CCC(c3cc(C(F)(F)F)cc(C(N)=O)c3Cl)CC2)sc1C.
What is the InChIKey of 2-chloro-3-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is KYPIUJPSMXNLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N3OS/c1-10-11(2)29-19(27-10)26-9-12-3-5-13(6-4-12)15-7-14(20(22,23)24)8-16(17(15)21)18(25)28/h7-8,12-13H,3-6,9H2,1-2H3,(H2,25,28)(H,26,27).
What are the key properties of 2-chloro-3-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-3-[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 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 142787981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).