methyl 2-[[[(2S)-2-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carbonyl]amino]methyl]benzoate

C22H22F3N3O5 — CID 122164799

IUPACmethyl 2-[[[(2S)-2-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H22F3N3O5/c1-32-20(30)17-9-3-2-6-14(17)13-26-21(31)28-11-5-10-18(28)19(29)27-15-7-4-8-16(12-15)33-22(23,24)25/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,26,31)(H,27,29)/t18-/m0/s1
InChIKeyPFCVWXAGCYCOIQ-SFHVURJKSA-N
MW465.43 g/mol
LogP3.68
Rot. Bonds6

About methyl 2-[[[(2S)-2-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carbonyl]amino]methyl]benzoate

methyl 2-[[[(2S)-2-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carbonyl]amino]methyl]benzoate (PubChem CID 122164799) has the molecular formula C22H22F3N3O5 and a molecular weight of 465.43 g/mol. Its IUPAC name is methyl 2-[[[(2S)-2-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[[(2S)-2-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carbonyl]amino]methyl]benzoate
PubChem CID122164799
Molecular FormulaC22H22F3N3O5
Molecular Weight465.43 g/mol
Exact Mass465.15
IUPAC Namemethyl 2-[[[(2S)-2-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H22F3N3O5/c1-32-20(30)17-9-3-2-6-14(17)13-26-21(31)28-11-5-10-18(28)19(29)27-15-7-4-8-16(12-15)33-22(23,24)25/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,26,31)(H,27,29)/t18-/m0/s1
InChIKeyPFCVWXAGCYCOIQ-SFHVURJKSA-N
XLogP3.68
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[[(2S)-2-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carbonyl]amino]methyl]benzoate with MolForge

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Related Compounds

1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluoro-3-hydroxyphenyl)urea
CID 122583049
3-{[2-(trifluoromethyl)benzoyl]amino}phenyl N,N-dimethylcarbamate
CID 2739040
N-(2-Diethylamino-ethyl)-2-methoxy-4-[3-(4-trifluoromethoxy-phenyl)-ureido]-benzamide
CID 10434776
3-[3-({(3-Methoxy-phenyl)-[(methyl-phenyl-carbamoyl)-methyl]-carbamoyl}-methyl)-ureido]-benzoic acid
CID 15670985
N-(2-Diethylamino-ethyl)-2-methoxy-4-[3-(4-trifluoromethyl-phenyl)-ureido]-benzamide
CID 44394959
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[2-fluoro-5-(trifluoromethoxy)phenyl]carbamate
CID 164584214
N-{2-[(3-methoxyphenyl)amino]-2-oxoethyl}benzamide
CID 1255928
Ethyl 4-({[4-(3-methoxyphenyl)-1-piperazinyl]carbonyl}amino)benzoate
CID 2212346
2-fluoro-N-[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]benzamide
CID 2444326
Ethyl 4-({[3-(2-methoxyethyl)-1-(3-methoxyphenyl)-2,5-dioxo-4-imidazolidinyl]acetyl}amino)benzoate
CID 2983461
Methyl 3-[[1-(3,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate
CID 2999586
4-{2-[4-(3-Methoxy-phenylthiocarbamoyl)-piperazin-1-yl]-2-oxo-acetylamino}-benzoic acid methyl ester
CID 3186679

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(2S)-2-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 2-[[[(2S)-2-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carbonyl]amino]methyl]benzoate (CID 122164799) is methyl 2-[[[(2S)-2-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 2-[[[(2S)-2-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 2-[[[(2S)-2-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carbonyl]amino]methyl]benzoate is COC(=O)c1ccccc1CNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1.
What is the InChIKey of methyl 2-[[[(2S)-2-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carbonyl]amino]methyl]benzoate?
The InChIKey is PFCVWXAGCYCOIQ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22F3N3O5/c1-32-20(30)17-9-3-2-6-14(17)13-26-21(31)28-11-5-10-18(28)19(29)27-15-7-4-8-16(12-15)33-22(23,24)25/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,26,31)(H,27,29)/t18-/m0/s1.
What are the key properties of methyl 2-[[[(2S)-2-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carbonyl]amino]methyl]benzoate?
methyl 2-[[[(2S)-2-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carbonyl]amino]methyl]benzoate has a molecular weight of 465.43 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[(2S)-2-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 122164799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).