2-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methyl]morpholine-4-carboxylic acid

C26H37F3N4O5 — CID 69286620

IUPAC2-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methyl]morpholine-4-carboxylic acid
SMILESCC(C)N(C)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@@H](CC2CN(C(=O)O)CCO2)C1
InChIInChI=1S/C26H37F3N4O5/c1-16(2)32(3)20-7-8-22(18(12-20)13-21-15-33(25(36)37)9-10-38-21)31-23(34)14-30-24(35)17-5-4-6-19(11-17)26(27,28)29/h4-6,11,16,18,20-22H,7-10,12-15H2,1-3H3,(H,30,35)(H,31,34)(H,36,37)/t18-,20-,21?,22+/m1/s1
InChIKeyGFJUVPDXWORBOJ-PUSAOEICSA-N
MW542.60 g/mol
LogP3.20
Rot. Bonds8

About 2-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methyl]morpholine-4-carboxylic acid

2-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methyl]morpholine-4-carboxylic acid (PubChem CID 69286620) has the molecular formula C26H37F3N4O5 and a molecular weight of 542.60 g/mol. Its IUPAC name is 2-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methyl]morpholine-4-carboxylic acid
PubChem CID69286620
Molecular FormulaC26H37F3N4O5
Molecular Weight542.60 g/mol
Exact Mass542.27
IUPAC Name2-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methyl]morpholine-4-carboxylic acid
SMILESCC(C)N(C)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@@H](CC2CN(C(=O)O)CCO2)C1
InChIInChI=1S/C26H37F3N4O5/c1-16(2)32(3)20-7-8-22(18(12-20)13-21-15-33(25(36)37)9-10-38-21)31-23(34)14-30-24(35)17-5-4-6-19(11-17)26(27,28)29/h4-6,11,16,18,20-22H,7-10,12-15H2,1-3H3,(H,30,35)(H,31,34)(H,36,37)/t18-,20-,21?,22+/m1/s1
InChIKeyGFJUVPDXWORBOJ-PUSAOEICSA-N
XLogP3.20
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.60
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methyl]morpholine-4-carboxylic acid 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
ethyl 4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methoxy]benzoate
CID 69284557
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
N-[2-[[(1S,2S,4R)-4-[cyclopropylmethyl(methyl)amino]-2-(ethylsulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69285754
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-[[(1S,3R,4R)-3-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57402254
N-[2-[[(1R,3R,4S)-3-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57398591
N-[2-oxo-2-[[(1S,2R,4R)-4-(propan-2-ylamino)-2-(propan-2-ylsulfonylmethyl)cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 69286099
N-[(2R)-1-[[2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide
CID 69285443
N-tert-butyl-N-[(1R,3R,4S)-3-[(1S)-1-hydroxy-2-methylpropyl]-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate
CID 86596958

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methyl]morpholine-4-carboxylic acid?
The IUPAC name of 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) is 2-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methyl]morpholine-4-carboxylic acid.
What is the SMILES notation for 2-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methyl]morpholine-4-carboxylic acid?
The canonical SMILES for 2-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methyl]morpholine-4-carboxylic acid is CC(C)N(C)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@@H](CC2CN(C(=O)O)CCO2)C1.
What is the InChIKey of 2-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methyl]morpholine-4-carboxylic acid?
The InChIKey is GFJUVPDXWORBOJ-PUSAOEICSA-N. The full InChI is InChI=1S/C26H37F3N4O5/c1-16(2)32(3)20-7-8-22(18(12-20)13-21-15-33(25(36)37)9-10-38-21)31-23(34)14-30-24(35)17-5-4-6-19(11-17)26(27,28)29/h4-6,11,16,18,20-22H,7-10,12-15H2,1-3H3,(H,30,35)(H,31,34)(H,36,37)/t18-,20-,21?,22+/m1/s1.
What are the key properties of 2-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methyl]morpholine-4-carboxylic acid?
2-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methyl]morpholine-4-carboxylic acid has a molecular weight of 542.60 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 69286620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).