N-[2-oxo-2-[[(1S,2S)-2-[(2,4,6-trimethylphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide

C26H32F3N3O2 — CID 10184007

IUPACN-[2-oxo-2-[[(1S,2S)-2-[(2,4,6-trimethylphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(C)c(CN[C@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C26H32F3N3O2/c1-16-11-17(2)21(18(3)12-16)14-30-22-9-4-5-10-23(22)32-24(33)15-31-25(34)19-7-6-8-20(13-19)26(27,28)29/h6-8,11-13,22-23,30H,4-5,9-10,14-15H2,1-3H3,(H,31,34)(H,32,33)/t22-,23-/m0/s1
InChIKeyLJMMAXXYHXNERX-GOTSBHOMSA-N
MW475.56 g/mol
LogP4.58
Rot. Bonds7

About N-[2-oxo-2-[[(1S,2S)-2-[(2,4,6-trimethylphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide

N-[2-oxo-2-[[(1S,2S)-2-[(2,4,6-trimethylphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 10184007) has the molecular formula C26H32F3N3O2 and a molecular weight of 475.56 g/mol. Its IUPAC name is N-[2-oxo-2-[[(1S,2S)-2-[(2,4,6-trimethylphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-oxo-2-[[(1S,2S)-2-[(2,4,6-trimethylphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
PubChem CID10184007
Molecular FormulaC26H32F3N3O2
Molecular Weight475.56 g/mol
Exact Mass475.24
IUPAC NameN-[2-oxo-2-[[(1S,2S)-2-[(2,4,6-trimethylphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(C)c(CN[C@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C26H32F3N3O2/c1-16-11-17(2)21(18(3)12-16)14-30-22-9-4-5-10-23(22)32-24(33)15-31-25(34)19-7-6-8-20(13-19)26(27,28)29/h6-8,11-13,22-23,30H,4-5,9-10,14-15H2,1-3H3,(H,31,34)(H,32,33)/t22-,23-/m0/s1
InChIKeyLJMMAXXYHXNERX-GOTSBHOMSA-N
XLogP4.58
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[[(1S,2S)-2-[(2,4,6-trimethylphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-oxo-2-[[(1S,2S)-2-[(2,4,6-trimethylphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide (CID 10184007) is N-[2-oxo-2-[[(1S,2S)-2-[(2,4,6-trimethylphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-oxo-2-[[(1S,2S)-2-[(2,4,6-trimethylphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-oxo-2-[[(1S,2S)-2-[(2,4,6-trimethylphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide is Cc1cc(C)c(CN[C@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)c(C)c1.
What is the InChIKey of N-[2-oxo-2-[[(1S,2S)-2-[(2,4,6-trimethylphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is LJMMAXXYHXNERX-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H32F3N3O2/c1-16-11-17(2)21(18(3)12-16)14-30-22-9-4-5-10-23(22)32-24(33)15-31-25(34)19-7-6-8-20(13-19)26(27,28)29/h6-8,11-13,22-23,30H,4-5,9-10,14-15H2,1-3H3,(H,31,34)(H,32,33)/t22-,23-/m0/s1.
What are the key properties of N-[2-oxo-2-[[(1S,2S)-2-[(2,4,6-trimethylphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide?
N-[2-oxo-2-[[(1S,2S)-2-[(2,4,6-trimethylphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 475.56 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[[(1S,2S)-2-[(2,4,6-trimethylphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10184007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).