ethyl 4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methoxy]benzoate

C30H38F3N3O5 — CID 69284557

IUPACethyl 4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methoxy]benzoate
SMILESCCOC(=O)c1ccc(OC[C@@H]2C[C@H](N(C)C(C)C)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C30H38F3N3O5/c1-5-40-29(39)20-9-12-25(13-10-20)41-18-22-16-24(36(4)19(2)3)11-14-26(22)35-27(37)17-34-28(38)21-7-6-8-23(15-21)30(31,32)33/h6-10,12-13,15,19,22,24,26H,5,11,14,16-18H2,1-4H3,(H,34,38)(H,35,37)/t22-,24+,26-/m0/s1
InChIKeyJYLJJELVFIGCSP-FBILRYNDSA-N
MW577.64 g/mol
LogP4.68
Rot. Bonds11

About ethyl 4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methoxy]benzoate

ethyl 4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methoxy]benzoate (PubChem CID 69284557) has the molecular formula C30H38F3N3O5 and a molecular weight of 577.64 g/mol. Its IUPAC name is ethyl 4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methoxy]benzoate
PubChem CID69284557
Molecular FormulaC30H38F3N3O5
Molecular Weight577.64 g/mol
Exact Mass577.28
IUPAC Nameethyl 4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methoxy]benzoate
SMILESCCOC(=O)c1ccc(OC[C@@H]2C[C@H](N(C)C(C)C)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C30H38F3N3O5/c1-5-40-29(39)20-9-12-25(13-10-20)41-18-22-16-24(36(4)19(2)3)11-14-26(22)35-27(37)17-34-28(38)21-7-6-8-23(15-21)30(31,32)33/h6-10,12-13,15,19,22,24,26H,5,11,14,16-18H2,1-4H3,(H,34,38)(H,35,37)/t22-,24+,26-/m0/s1
InChIKeyJYLJJELVFIGCSP-FBILRYNDSA-N
XLogP4.68
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.64
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methoxy]benzoate with MolForge

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Related Compounds

N-[2-[[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69285531
N-[2-[[(1S,2S,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69286674
tert-butyl 3-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]propanoate
CID 69285461
N-[2-[[(1S,2R,4R)-2-(4-ethyl-1,3-thiazol-2-yl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69286701
2-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methyl]morpholine-4-carboxylic acid
CID 69286620
N-[2-[[(1S,2S,4R)-4-[cyclopropylmethyl(methyl)amino]-2-(ethylsulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69285754
3-tert-butyl-4-hydroxy-N-[2-[[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]benzamide
CID 87766638
tert-butyl-[(1R,3R,4S)-3-(phenylcarbamoyloxymethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamic acid
CID 69284630
N-[(2R)-1-[[2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide
CID 69285443
cis-(2S,5R)-5-[methyl(propan-2-yl)amino]-1-propan-2-yl-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexane-1-carboxylic acid
CID 69458671
N-[2-[[(1R,3R,4S)-3-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57398591
N-[2-[[(1S,3R,4R)-3-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57402254

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methoxy]benzoate?
The IUPAC name of ethyl 4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methoxy]benzoate (CID 69284557) is ethyl 4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methoxy]benzoate.
What is the SMILES notation for ethyl 4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methoxy]benzoate?
The canonical SMILES for ethyl 4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methoxy]benzoate is CCOC(=O)c1ccc(OC[C@@H]2C[C@H](N(C)C(C)C)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of ethyl 4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methoxy]benzoate?
The InChIKey is JYLJJELVFIGCSP-FBILRYNDSA-N. The full InChI is InChI=1S/C30H38F3N3O5/c1-5-40-29(39)20-9-12-25(13-10-20)41-18-22-16-24(36(4)19(2)3)11-14-26(22)35-27(37)17-34-28(38)21-7-6-8-23(15-21)30(31,32)33/h6-10,12-13,15,19,22,24,26H,5,11,14,16-18H2,1-4H3,(H,34,38)(H,35,37)/t22-,24+,26-/m0/s1.
What are the key properties of ethyl 4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methoxy]benzoate?
ethyl 4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methoxy]benzoate has a molecular weight of 577.64 g/mol, XLogP of 4.68, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methoxy]benzoate is sourced from PubChem (CID 69284557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).