methyl (2R)-2-[methyl(2-pyridin-4-ylethyl)amino]-2-(3,4,5-trifluorophenyl)acetate

C17H17F3N2O2 — CID 97061302

IUPACmethyl (2R)-2-[methyl(2-pyridin-4-ylethyl)amino]-2-(3,4,5-trifluorophenyl)acetate
SMILESCOC(=O)[C@@H](c1cc(F)c(F)c(F)c1)N(C)CCc1ccncc1
InChIInChI=1S/C17H17F3N2O2/c1-22(8-5-11-3-6-21-7-4-11)16(17(23)24-2)12-9-13(18)15(20)14(19)10-12/h3-4,6-7,9-10,16H,5,8H2,1-2H3/t16-/m1/s1
InChIKeyWPSNMGBPPSDFFD-MRXNPFEDSA-N
MW338.33 g/mol
LogP2.89
Rot. Bonds6

About methyl (2R)-2-[methyl(2-pyridin-4-ylethyl)amino]-2-(3,4,5-trifluorophenyl)acetate

methyl (2R)-2-[methyl(2-pyridin-4-ylethyl)amino]-2-(3,4,5-trifluorophenyl)acetate (PubChem CID 97061302) has the molecular formula C17H17F3N2O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is methyl (2R)-2-[methyl(2-pyridin-4-ylethyl)amino]-2-(3,4,5-trifluorophenyl)acetate.

Molecular Properties

Compound Namemethyl (2R)-2-[methyl(2-pyridin-4-ylethyl)amino]-2-(3,4,5-trifluorophenyl)acetate
PubChem CID97061302
Molecular FormulaC17H17F3N2O2
Molecular Weight338.33 g/mol
Exact Mass338.12
IUPAC Namemethyl (2R)-2-[methyl(2-pyridin-4-ylethyl)amino]-2-(3,4,5-trifluorophenyl)acetate
SMILESCOC(=O)[C@@H](c1cc(F)c(F)c(F)c1)N(C)CCc1ccncc1
InChIInChI=1S/C17H17F3N2O2/c1-22(8-5-11-3-6-21-7-4-11)16(17(23)24-2)12-9-13(18)15(20)14(19)10-12/h3-4,6-7,9-10,16H,5,8H2,1-2H3/t16-/m1/s1
InChIKeyWPSNMGBPPSDFFD-MRXNPFEDSA-N
XLogP2.89
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-[methyl(2-pyridin-4-ylethyl)amino]butanehydrazide
CID 55213835
methyl 2-[methyl-[methyl(propan-2-yl)carbamoyl]amino]-2-(3,4,5-trifluorophenyl)acetate
CID 86818756
methyl 2-(dimethylamino)-2-pyridin-4-ylacetate
CID 116857149
3-fluoro-4-methoxy-N-methyl-N-(2-pyridin-4-ylethyl)benzamide
CID 110761103
methyl 5-[1-[methyl(2-pyridin-4-ylethyl)amino]ethyl]furan-2-carboxylate
CID 79086387
methyl (2S)-2-amino-5-[methyl(2-pyridin-4-ylethyl)amino]-5-oxopentanoate;hydrochloride
CID 168741293
methyl 2-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]-methylamino]-2-(3,4,5-trifluorophenyl)acetate
CID 71851891
methyl 2-methyl-3-[methyl(pyridin-4-ylmethyl)amino]butanoate
CID 79406364
N-(2,5-dichlorophenyl)-2-[methyl(2-pyridin-4-ylethyl)amino]propanamide
CID 75439020
(2S)-N-(2,5-dichlorophenyl)-2-[methyl(2-pyridin-4-ylethyl)amino]propanamide
CID 97332404
4,4,4-trifluoro-3-[methyl(2-pyridin-4-ylethyl)amino]butanoic acid
CID 63067094
4-[(1S)-1-aminoethyl]-2-fluoro-N-methyl-N-(2-pyridin-4-ylethyl)aniline
CID 78934572

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[methyl(2-pyridin-4-ylethyl)amino]-2-(3,4,5-trifluorophenyl)acetate?
The IUPAC name of methyl (2R)-2-[methyl(2-pyridin-4-ylethyl)amino]-2-(3,4,5-trifluorophenyl)acetate (CID 97061302) is methyl (2R)-2-[methyl(2-pyridin-4-ylethyl)amino]-2-(3,4,5-trifluorophenyl)acetate.
What is the SMILES notation for methyl (2R)-2-[methyl(2-pyridin-4-ylethyl)amino]-2-(3,4,5-trifluorophenyl)acetate?
The canonical SMILES for methyl (2R)-2-[methyl(2-pyridin-4-ylethyl)amino]-2-(3,4,5-trifluorophenyl)acetate is COC(=O)[C@@H](c1cc(F)c(F)c(F)c1)N(C)CCc1ccncc1.
What is the InChIKey of methyl (2R)-2-[methyl(2-pyridin-4-ylethyl)amino]-2-(3,4,5-trifluorophenyl)acetate?
The InChIKey is WPSNMGBPPSDFFD-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17F3N2O2/c1-22(8-5-11-3-6-21-7-4-11)16(17(23)24-2)12-9-13(18)15(20)14(19)10-12/h3-4,6-7,9-10,16H,5,8H2,1-2H3/t16-/m1/s1.
What are the key properties of methyl (2R)-2-[methyl(2-pyridin-4-ylethyl)amino]-2-(3,4,5-trifluorophenyl)acetate?
methyl (2R)-2-[methyl(2-pyridin-4-ylethyl)amino]-2-(3,4,5-trifluorophenyl)acetate has a molecular weight of 338.33 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[methyl(2-pyridin-4-ylethyl)amino]-2-(3,4,5-trifluorophenyl)acetate is sourced from PubChem (CID 97061302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).