N-[2-[[4-(dimethylamino)-2-[(4-methylsulfanylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C26H33F3N4O2S — CID 22143258

IUPACN-[2-[[4-(dimethylamino)-2-[(4-methylsulfanylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCSc1ccc(CNC2CC(N(C)C)CCC2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H33F3N4O2S/c1-33(2)20-9-12-22(23(14-20)30-15-17-7-10-21(36-3)11-8-17)32-24(34)16-31-25(35)18-5-4-6-19(13-18)26(27,28)29/h4-8,10-11,13,20,22-23,30H,9,12,14-16H2,1-3H3,(H,31,35)(H,32,34)
InChIKeyIRFAACFLDYQOTR-UHFFFAOYSA-N
MW522.64 g/mol
LogP3.91
Rot. Bonds9

About N-[2-[[4-(dimethylamino)-2-[(4-methylsulfanylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[4-(dimethylamino)-2-[(4-methylsulfanylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 22143258) has the molecular formula C26H33F3N4O2S and a molecular weight of 522.64 g/mol. Its IUPAC name is N-[2-[[4-(dimethylamino)-2-[(4-methylsulfanylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[4-(dimethylamino)-2-[(4-methylsulfanylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID22143258
Molecular FormulaC26H33F3N4O2S
Molecular Weight522.64 g/mol
Exact Mass522.23
IUPAC NameN-[2-[[4-(dimethylamino)-2-[(4-methylsulfanylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCSc1ccc(CNC2CC(N(C)C)CCC2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H33F3N4O2S/c1-33(2)20-9-12-22(23(14-20)30-15-17-7-10-21(36-3)11-8-17)32-24(34)16-31-25(35)18-5-4-6-19(13-18)26(27,28)29/h4-8,10-11,13,20,22-23,30H,9,12,14-16H2,1-3H3,(H,31,35)(H,32,34)
InChIKeyIRFAACFLDYQOTR-UHFFFAOYSA-N
XLogP3.91
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(dimethylamino)-2-[(4-methylsulfanylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[4-(dimethylamino)-2-[(4-methylsulfanylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 22143258) is N-[2-[[4-(dimethylamino)-2-[(4-methylsulfanylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[4-(dimethylamino)-2-[(4-methylsulfanylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[4-(dimethylamino)-2-[(4-methylsulfanylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CSc1ccc(CNC2CC(N(C)C)CCC2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[2-[[4-(dimethylamino)-2-[(4-methylsulfanylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is IRFAACFLDYQOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4O2S/c1-33(2)20-9-12-22(23(14-20)30-15-17-7-10-21(36-3)11-8-17)32-24(34)16-31-25(35)18-5-4-6-19(13-18)26(27,28)29/h4-8,10-11,13,20,22-23,30H,9,12,14-16H2,1-3H3,(H,31,35)(H,32,34).
What are the key properties of N-[2-[[4-(dimethylamino)-2-[(4-methylsulfanylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[4-(dimethylamino)-2-[(4-methylsulfanylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 522.64 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(dimethylamino)-2-[(4-methylsulfanylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 22143258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).