dimethyl 2-[(1S)-2-[benzyl(methyl)amino]-1-[4-(trifluoromethyl)phenyl]ethyl]propanedioate

C22H24F3NO4 — CID 152740064

IUPACdimethyl 2-[(1S)-2-[benzyl(methyl)amino]-1-[4-(trifluoromethyl)phenyl]ethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](CN(C)Cc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H24F3NO4/c1-26(13-15-7-5-4-6-8-15)14-18(19(20(27)29-2)21(28)30-3)16-9-11-17(12-10-16)22(23,24)25/h4-12,18-19H,13-14H2,1-3H3/t18-/m1/s1
InChIKeyZZKTXMQSIGCSHD-GOSISDBHSA-N
MW423.43 g/mol
LogP3.88
Rot. Bonds8

About dimethyl 2-[(1S)-2-[benzyl(methyl)amino]-1-[4-(trifluoromethyl)phenyl]ethyl]propanedioate

dimethyl 2-[(1S)-2-[benzyl(methyl)amino]-1-[4-(trifluoromethyl)phenyl]ethyl]propanedioate (PubChem CID 152740064) has the molecular formula C22H24F3NO4 and a molecular weight of 423.43 g/mol. Its IUPAC name is dimethyl 2-[(1S)-2-[benzyl(methyl)amino]-1-[4-(trifluoromethyl)phenyl]ethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1S)-2-[benzyl(methyl)amino]-1-[4-(trifluoromethyl)phenyl]ethyl]propanedioate
PubChem CID152740064
Molecular FormulaC22H24F3NO4
Molecular Weight423.43 g/mol
Exact Mass423.17
IUPAC Namedimethyl 2-[(1S)-2-[benzyl(methyl)amino]-1-[4-(trifluoromethyl)phenyl]ethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](CN(C)Cc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H24F3NO4/c1-26(13-15-7-5-4-6-8-15)14-18(19(20(27)29-2)21(28)30-3)16-9-11-17(12-10-16)22(23,24)25/h4-12,18-19H,13-14H2,1-3H3/t18-/m1/s1
InChIKeyZZKTXMQSIGCSHD-GOSISDBHSA-N
XLogP3.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-O-tert-butyl 1-O,1-O-dimethyl (2R)-3-[benzyl(methyl)amino]propane-1,1,2-tricarboxylate
CID 121345421
2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid
CID 55031151
1-[benzyl(methyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166193938
methyl (2S)-3-(dibenzylamino)-2-(4-fluorophenyl)propanoate
CID 162417339
N-[2-(dimethylamino)-2-phenylethyl]-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide
CID 112800287
N-methyl-4-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzamide
CID 42540672
methyl 3-[2-hydroxy-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoate
CID 17477681
N'-benzyl-1-(4-fluorophenyl)-N'-methylethane-1,2-diamine
CID 18070991
N-benzyl-3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid
CID 173146406
3-[benzyl(methyl)amino]-1,1,1-trifluoropropan-2-ol
CID 2765888
N-(benzylcarbamoyl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide
CID 27242893
N-[1-dimethoxyphosphoryl-2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 100927098

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1S)-2-[benzyl(methyl)amino]-1-[4-(trifluoromethyl)phenyl]ethyl]propanedioate?
The IUPAC name of dimethyl 2-[(1S)-2-[benzyl(methyl)amino]-1-[4-(trifluoromethyl)phenyl]ethyl]propanedioate (CID 152740064) is dimethyl 2-[(1S)-2-[benzyl(methyl)amino]-1-[4-(trifluoromethyl)phenyl]ethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1S)-2-[benzyl(methyl)amino]-1-[4-(trifluoromethyl)phenyl]ethyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1S)-2-[benzyl(methyl)amino]-1-[4-(trifluoromethyl)phenyl]ethyl]propanedioate is COC(=O)C(C(=O)OC)[C@H](CN(C)Cc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of dimethyl 2-[(1S)-2-[benzyl(methyl)amino]-1-[4-(trifluoromethyl)phenyl]ethyl]propanedioate?
The InChIKey is ZZKTXMQSIGCSHD-GOSISDBHSA-N. The full InChI is InChI=1S/C22H24F3NO4/c1-26(13-15-7-5-4-6-8-15)14-18(19(20(27)29-2)21(28)30-3)16-9-11-17(12-10-16)22(23,24)25/h4-12,18-19H,13-14H2,1-3H3/t18-/m1/s1.
What are the key properties of dimethyl 2-[(1S)-2-[benzyl(methyl)amino]-1-[4-(trifluoromethyl)phenyl]ethyl]propanedioate?
dimethyl 2-[(1S)-2-[benzyl(methyl)amino]-1-[4-(trifluoromethyl)phenyl]ethyl]propanedioate has a molecular weight of 423.43 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1S)-2-[benzyl(methyl)amino]-1-[4-(trifluoromethyl)phenyl]ethyl]propanedioate is sourced from PubChem (CID 152740064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).