N-[2-[[(1S,2S)-2-[(2,4-dimethylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C25H30F3N3O2 — CID 10115566

IUPACN-[2-[[(1S,2S)-2-[(2,4-dimethylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(CN[C@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C25H30F3N3O2/c1-16-10-11-19(17(2)12-16)14-29-21-8-3-4-9-22(21)31-23(32)15-30-24(33)18-6-5-7-20(13-18)25(26,27)28/h5-7,10-13,21-22,29H,3-4,8-9,14-15H2,1-2H3,(H,30,33)(H,31,32)/t21-,22-/m0/s1
InChIKeyBAOSLOOKYHKWIN-VXKWHMMOSA-N
MW461.53 g/mol
LogP4.27
Rot. Bonds7

About N-[2-[[(1S,2S)-2-[(2,4-dimethylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(1S,2S)-2-[(2,4-dimethylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 10115566) has the molecular formula C25H30F3N3O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is N-[2-[[(1S,2S)-2-[(2,4-dimethylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(1S,2S)-2-[(2,4-dimethylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID10115566
Molecular FormulaC25H30F3N3O2
Molecular Weight461.53 g/mol
Exact Mass461.23
IUPAC NameN-[2-[[(1S,2S)-2-[(2,4-dimethylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(CN[C@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C25H30F3N3O2/c1-16-10-11-19(17(2)12-16)14-29-21-8-3-4-9-22(21)31-23(32)15-30-24(33)18-6-5-7-20(13-18)25(26,27)28/h5-7,10-13,21-22,29H,3-4,8-9,14-15H2,1-2H3,(H,30,33)(H,31,32)/t21-,22-/m0/s1
InChIKeyBAOSLOOKYHKWIN-VXKWHMMOSA-N
XLogP4.27
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[2-[[(1S,2S)-2-[(2,4-dimethylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S,2S)-2-[(2,4-dimethylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(1S,2S)-2-[(2,4-dimethylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 10115566) is N-[2-[[(1S,2S)-2-[(2,4-dimethylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(1S,2S)-2-[(2,4-dimethylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(1S,2S)-2-[(2,4-dimethylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is Cc1ccc(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-[[(1S,2S)-2-[(2,4-dimethylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is BAOSLOOKYHKWIN-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H30F3N3O2/c1-16-10-11-19(17(2)12-16)14-29-21-8-3-4-9-22(21)31-23(32)15-30-24(33)18-6-5-7-20(13-18)25(26,27)28/h5-7,10-13,21-22,29H,3-4,8-9,14-15H2,1-2H3,(H,30,33)(H,31,32)/t21-,22-/m0/s1.
What are the key properties of N-[2-[[(1S,2S)-2-[(2,4-dimethylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(1S,2S)-2-[(2,4-dimethylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 461.53 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S,2S)-2-[(2,4-dimethylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10115566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).