dimethyl 2-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]heptan-3-yl]propanedioate

C21H25F6NO5 — CID 139123287

IUPACdimethyl 2-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]heptan-3-yl]propanedioate
SMILESCCC[C@H](NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C21H25F6NO5/c1-5-7-15(14(6-2)16(18(30)32-3)19(31)33-4)28-17(29)11-8-12(20(22,23)24)10-13(9-11)21(25,26)27/h8-10,14-16H,5-7H2,1-4H3,(H,28,29)/t14-,15-/m0/s1
InChIKeyMWAHAOPGULNLFJ-GJZGRUSLSA-N
MW485.42 g/mol
LogP4.61
Rot. Bonds9

About dimethyl 2-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]heptan-3-yl]propanedioate

dimethyl 2-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]heptan-3-yl]propanedioate (PubChem CID 139123287) has the molecular formula C21H25F6NO5 and a molecular weight of 485.42 g/mol. Its IUPAC name is dimethyl 2-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]heptan-3-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]heptan-3-yl]propanedioate
PubChem CID139123287
Molecular FormulaC21H25F6NO5
Molecular Weight485.42 g/mol
Exact Mass485.16
IUPAC Namedimethyl 2-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]heptan-3-yl]propanedioate
SMILESCCC[C@H](NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C21H25F6NO5/c1-5-7-15(14(6-2)16(18(30)32-3)19(31)33-4)28-17(29)11-8-12(20(22,23)24)10-13(9-11)21(25,26)27/h8-10,14-16H,5-7H2,1-4H3,(H,28,29)/t14-,15-/m0/s1
InChIKeyMWAHAOPGULNLFJ-GJZGRUSLSA-N
XLogP4.61
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.42
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoate
CID 112791620
diethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propanedioate
CID 33240327
N-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 46862584
N-[(2S)-1-amino-3,3-dimethylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 129289013
N-[(2S)-1-[bromo(triphenyl)-λ5-phosphanyl]-3-methylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 164679353
undecyl 2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate
CID 91737201
dimethyl (2R,3S)-2-benzamido-3-[(1S)-1-benzamidobutyl]butanedioate
CID 11212841
dimethyl 2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxopropyl]propanedioate
CID 134957298
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-bromo-5-(trifluoromethyl)benzamide
CID 171390349
3-amino-5-(trifluoromethyl)benzohydrazide
CID 90020746
methyl 2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 59786000
N-(3-azidobutan-2-yl)-3,5-bis(trifluoromethyl)benzamide
CID 74080724

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]heptan-3-yl]propanedioate?
The IUPAC name of dimethyl 2-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]heptan-3-yl]propanedioate (CID 139123287) is dimethyl 2-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]heptan-3-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]heptan-3-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]heptan-3-yl]propanedioate is CCC[C@H](NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]heptan-3-yl]propanedioate?
The InChIKey is MWAHAOPGULNLFJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H25F6NO5/c1-5-7-15(14(6-2)16(18(30)32-3)19(31)33-4)28-17(29)11-8-12(20(22,23)24)10-13(9-11)21(25,26)27/h8-10,14-16H,5-7H2,1-4H3,(H,28,29)/t14-,15-/m0/s1.
What are the key properties of dimethyl 2-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]heptan-3-yl]propanedioate?
dimethyl 2-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]heptan-3-yl]propanedioate has a molecular weight of 485.42 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]heptan-3-yl]propanedioate is sourced from PubChem (CID 139123287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).