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

C23H34F3N3O3 — CID 69285465

IUPACN-[2-[[(1S,2S,4R)-2-(2-methoxyethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCOCC[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/C23H34F3N3O3/c1-15(2)29(3)19-8-9-20(16(13-19)10-11-32-4)28-21(30)14-27-22(31)17-6-5-7-18(12-17)23(24,25)26/h5-7,12,15-16,19-20H,8-11,13-14H2,1-4H3,(H,27,31)(H,28,30)/t16-,19-,20+/m1/s1
InChIKeyLTPHLHYPANVLHW-AHRSYUTCSA-N
MW457.54 g/mol
LogP3.47
Rot. Bonds9

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

N-[2-[[(1S,2S,4R)-2-(2-methoxyethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 69285465) has the molecular formula C23H34F3N3O3 and a molecular weight of 457.54 g/mol. Its IUPAC name is N-[2-[[(1S,2S,4R)-2-(2-methoxyethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(1S,2S,4R)-2-(2-methoxyethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID69285465
Molecular FormulaC23H34F3N3O3
Molecular Weight457.54 g/mol
Exact Mass457.26
IUPAC NameN-[2-[[(1S,2S,4R)-2-(2-methoxyethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCOCC[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/C23H34F3N3O3/c1-15(2)29(3)19-8-9-20(16(13-19)10-11-32-4)28-21(30)14-27-22(31)17-6-5-7-18(12-17)23(24,25)26/h5-7,12,15-16,19-20H,8-11,13-14H2,1-4H3,(H,27,31)(H,28,30)/t16-,19-,20+/m1/s1
InChIKeyLTPHLHYPANVLHW-AHRSYUTCSA-N
XLogP3.47
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S,2S,4R)-2-(2-methoxyethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(1S,2S,4R)-2-(2-methoxyethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 69285465) is N-[2-[[(1S,2S,4R)-2-(2-methoxyethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(1S,2S,4R)-2-(2-methoxyethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(1S,2S,4R)-2-(2-methoxyethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is COCC[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,2S,4R)-2-(2-methoxyethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is LTPHLHYPANVLHW-AHRSYUTCSA-N. The full InChI is InChI=1S/C23H34F3N3O3/c1-15(2)29(3)19-8-9-20(16(13-19)10-11-32-4)28-21(30)14-27-22(31)17-6-5-7-18(12-17)23(24,25)26/h5-7,12,15-16,19-20H,8-11,13-14H2,1-4H3,(H,27,31)(H,28,30)/t16-,19-,20+/m1/s1.
What are the key properties of N-[2-[[(1S,2S,4R)-2-(2-methoxyethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(1S,2S,4R)-2-(2-methoxyethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 457.54 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S,2S,4R)-2-(2-methoxyethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69285465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).