methyl 2-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]-methylamino]-2-(3,4,5-trifluorophenyl)acetate

C23H25F3N2O3 — CID 71851891

IUPACmethyl 2-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]-methylamino]-2-(3,4,5-trifluorophenyl)acetate
SMILESCOC(=O)C(c1cc(F)c(F)c(F)c1)N(C)CC(=O)NC(c1ccc(C)cc1)C1CC1
InChIInChI=1S/C23H25F3N2O3/c1-13-4-6-14(7-5-13)21(15-8-9-15)27-19(29)12-28(2)22(23(30)31-3)16-10-17(24)20(26)18(25)11-16/h4-7,10-11,15,21-22H,8-9,12H2,1-3H3,(H,27,29)
InChIKeyIHNUACMOVHBJPK-UHFFFAOYSA-N
MW434.46 g/mol
LogP3.83
Rot. Bonds8

About methyl 2-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]-methylamino]-2-(3,4,5-trifluorophenyl)acetate

methyl 2-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]-methylamino]-2-(3,4,5-trifluorophenyl)acetate (PubChem CID 71851891) has the molecular formula C23H25F3N2O3 and a molecular weight of 434.46 g/mol. Its IUPAC name is methyl 2-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]-methylamino]-2-(3,4,5-trifluorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]-methylamino]-2-(3,4,5-trifluorophenyl)acetate
PubChem CID71851891
Molecular FormulaC23H25F3N2O3
Molecular Weight434.46 g/mol
Exact Mass434.18
IUPAC Namemethyl 2-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]-methylamino]-2-(3,4,5-trifluorophenyl)acetate
SMILESCOC(=O)C(c1cc(F)c(F)c(F)c1)N(C)CC(=O)NC(c1ccc(C)cc1)C1CC1
InChIInChI=1S/C23H25F3N2O3/c1-13-4-6-14(7-5-13)21(15-8-9-15)27-19(29)12-28(2)22(23(30)31-3)16-10-17(24)20(26)18(25)11-16/h4-7,10-11,15,21-22H,8-9,12H2,1-3H3,(H,27,29)
InChIKeyIHNUACMOVHBJPK-UHFFFAOYSA-N
XLogP3.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]-methylamino]-2-(3,4,5-trifluorophenyl)acetate with MolForge

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Related Compounds

2-[cyclopropyl(2-hydroxyethyl)amino]-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide
CID 110892135
N-[cyclopropyl-(4-methylphenyl)methyl]-2-(2-hydroxyphenoxy)acetamide
CID 78832040
N-[cyclopropyl-(4-methylphenyl)methyl]-2-phenoxyacetamide
CID 51296315
methyl (2R)-2-[methyl(2-pyridin-4-ylethyl)amino]-2-(3,4,5-trifluorophenyl)acetate
CID 97061302
1-[(R)-cyclopropyl-(4-methylphenyl)methyl]-3-[(2-fluorophenyl)methyl]urea
CID 38948033
2-(azepan-1-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide
CID 46526961
N-[cyclopropyl-(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 42925489
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-(2-methoxy-5-methylanilino)acetamide
CID 55540383
methyl (2S)-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-3-methylbutanoate
CID 43425691
1-[cyclopropyl-(4-methylphenyl)methyl]-3-(2-hydroxy-3-methoxypropyl)urea
CID 111426672
N-[cyclopropyl-(4-methylphenyl)methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 55524481
N-[cyclopropyl(phenyl)methyl]-2-[(3-fluorophenyl)methyl-methylamino]acetamide
CID 86918867

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]-methylamino]-2-(3,4,5-trifluorophenyl)acetate?
The IUPAC name of methyl 2-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]-methylamino]-2-(3,4,5-trifluorophenyl)acetate (CID 71851891) is methyl 2-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]-methylamino]-2-(3,4,5-trifluorophenyl)acetate.
What is the SMILES notation for methyl 2-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]-methylamino]-2-(3,4,5-trifluorophenyl)acetate?
The canonical SMILES for methyl 2-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]-methylamino]-2-(3,4,5-trifluorophenyl)acetate is COC(=O)C(c1cc(F)c(F)c(F)c1)N(C)CC(=O)NC(c1ccc(C)cc1)C1CC1.
What is the InChIKey of methyl 2-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]-methylamino]-2-(3,4,5-trifluorophenyl)acetate?
The InChIKey is IHNUACMOVHBJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O3/c1-13-4-6-14(7-5-13)21(15-8-9-15)27-19(29)12-28(2)22(23(30)31-3)16-10-17(24)20(26)18(25)11-16/h4-7,10-11,15,21-22H,8-9,12H2,1-3H3,(H,27,29).
What are the key properties of methyl 2-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]-methylamino]-2-(3,4,5-trifluorophenyl)acetate?
methyl 2-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]-methylamino]-2-(3,4,5-trifluorophenyl)acetate has a molecular weight of 434.46 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]-methylamino]-2-(3,4,5-trifluorophenyl)acetate is sourced from PubChem (CID 71851891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).