N-[2-[[(1S,2R,4R)-2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C24H36F3N3O2 — CID 69285794

IUPACN-[2-[[(1S,2R,4R)-2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H36F3N3O2/c1-5-6-8-17-14-20(30(4)16(2)3)11-12-21(17)29-22(31)15-28-23(32)18-9-7-10-19(13-18)24(25,26)27/h7,9-10,13,16-17,20-21H,5-6,8,11-12,14-15H2,1-4H3,(H,28,32)(H,29,31)/t17-,20-,21+/m1/s1
InChIKeyBCRSYZQXPRWUJQ-UIFIKXQLSA-N
MW455.57 g/mol
LogP4.62
Rot. Bonds9

About N-[2-[[(1S,2R,4R)-2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(1S,2R,4R)-2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 69285794) has the molecular formula C24H36F3N3O2 and a molecular weight of 455.57 g/mol. Its IUPAC name is N-[2-[[(1S,2R,4R)-2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(1S,2R,4R)-2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID69285794
Molecular FormulaC24H36F3N3O2
Molecular Weight455.57 g/mol
Exact Mass455.28
IUPAC NameN-[2-[[(1S,2R,4R)-2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H36F3N3O2/c1-5-6-8-17-14-20(30(4)16(2)3)11-12-21(17)29-22(31)15-28-23(32)18-9-7-10-19(13-18)24(25,26)27/h7,9-10,13,16-17,20-21H,5-6,8,11-12,14-15H2,1-4H3,(H,28,32)(H,29,31)/t17-,20-,21+/m1/s1
InChIKeyBCRSYZQXPRWUJQ-UIFIKXQLSA-N
XLogP4.62
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S,2R,4R)-2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(1S,2R,4R)-2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 69285794) is N-[2-[[(1S,2R,4R)-2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(1S,2R,4R)-2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(1S,2R,4R)-2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[[(1S,2R,4R)-2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is BCRSYZQXPRWUJQ-UIFIKXQLSA-N. The full InChI is InChI=1S/C24H36F3N3O2/c1-5-6-8-17-14-20(30(4)16(2)3)11-12-21(17)29-22(31)15-28-23(32)18-9-7-10-19(13-18)24(25,26)27/h7,9-10,13,16-17,20-21H,5-6,8,11-12,14-15H2,1-4H3,(H,28,32)(H,29,31)/t17-,20-,21+/m1/s1.
What are the key properties of N-[2-[[(1S,2R,4R)-2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(1S,2R,4R)-2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 455.57 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S,2R,4R)-2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69285794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).