N-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(cyclohexylmethylimino)-3-methyl-1,3-thiazolidin-4-yl]acetamide;hydrochloride

C21H26ClF6N3OS — CID 87366550

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(cyclohexylmethylimino)-3-methyl-1,3-thiazolidin-4-yl]acetamide;hydrochloride
SMILESCN1/C(=N/CC2CCCCC2)SCC1CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C21H25F6N3OS.ClH/c1-30-17(12-32-19(30)28-11-13-5-3-2-4-6-13)10-18(31)29-16-8-14(20(22,23)24)7-15(9-16)21(25,26)27;/h7-9,13,17H,2-6,10-12H2,1H3,(H,29,31);1H/b28-19-;
InChIKeyKVETYNSGVSNGBC-IKKIYUABSA-N
MW517.97 g/mol
LogP6.46
Rot. Bonds5

About N-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(cyclohexylmethylimino)-3-methyl-1,3-thiazolidin-4-yl]acetamide;hydrochloride

N-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(cyclohexylmethylimino)-3-methyl-1,3-thiazolidin-4-yl]acetamide;hydrochloride (PubChem CID 87366550) has the molecular formula C21H26ClF6N3OS and a molecular weight of 517.97 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(cyclohexylmethylimino)-3-methyl-1,3-thiazolidin-4-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(cyclohexylmethylimino)-3-methyl-1,3-thiazolidin-4-yl]acetamide;hydrochloride
PubChem CID87366550
Molecular FormulaC21H26ClF6N3OS
Molecular Weight517.97 g/mol
Exact Mass517.14
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(cyclohexylmethylimino)-3-methyl-1,3-thiazolidin-4-yl]acetamide;hydrochloride
SMILESCN1/C(=N/CC2CCCCC2)SCC1CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C21H25F6N3OS.ClH/c1-30-17(12-32-19(30)28-11-13-5-3-2-4-6-13)10-18(31)29-16-8-14(20(22,23)24)7-15(9-16)21(25,26)27;/h7-9,13,17H,2-6,10-12H2,1H3,(H,29,31);1H/b28-19-;
InChIKeyKVETYNSGVSNGBC-IKKIYUABSA-N
XLogP6.46
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.97
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(cyclohexylmethylimino)-3-methyl-1,3-thiazolidin-4-yl]acetamide;hydrochloride?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(cyclohexylmethylimino)-3-methyl-1,3-thiazolidin-4-yl]acetamide;hydrochloride (CID 87366550) is N-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(cyclohexylmethylimino)-3-methyl-1,3-thiazolidin-4-yl]acetamide;hydrochloride.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(cyclohexylmethylimino)-3-methyl-1,3-thiazolidin-4-yl]acetamide;hydrochloride?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(cyclohexylmethylimino)-3-methyl-1,3-thiazolidin-4-yl]acetamide;hydrochloride is CN1/C(=N/CC2CCCCC2)SCC1CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(cyclohexylmethylimino)-3-methyl-1,3-thiazolidin-4-yl]acetamide;hydrochloride?
The InChIKey is KVETYNSGVSNGBC-IKKIYUABSA-N. The full InChI is InChI=1S/C21H25F6N3OS.ClH/c1-30-17(12-32-19(30)28-11-13-5-3-2-4-6-13)10-18(31)29-16-8-14(20(22,23)24)7-15(9-16)21(25,26)27;/h7-9,13,17H,2-6,10-12H2,1H3,(H,29,31);1H/b28-19-;.
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(cyclohexylmethylimino)-3-methyl-1,3-thiazolidin-4-yl]acetamide;hydrochloride?
N-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(cyclohexylmethylimino)-3-methyl-1,3-thiazolidin-4-yl]acetamide;hydrochloride has a molecular weight of 517.97 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(cyclohexylmethylimino)-3-methyl-1,3-thiazolidin-4-yl]acetamide;hydrochloride is sourced from PubChem (CID 87366550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).