benzyl 4-[3-[(3S)-3-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]propyl]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate

C33H34F3N3O4 — CID 147701033

IUPACbenzyl 4-[3-[(3S)-3-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]propyl]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)C[C@@H]1CCN(C2CCN(c3ccc(C(=O)OCc4ccccc4)cc3)C2)C1
InChIInChI=1S/C33H34F3N3O4/c34-33(35,36)27-8-4-7-26(18-27)31(41)37-19-30(40)17-24-13-15-38(20-24)29-14-16-39(21-29)28-11-9-25(10-12-28)32(42)43-22-23-5-2-1-3-6-23/h1-12,18,24,29H,13-17,19-22H2,(H,37,41)/t24-,29?/m0/s1
InChIKeyGSVQMVOXHUZHIN-CTLOQAHHSA-N
MW593.65 g/mol
LogP5.35
Rot. Bonds10

About benzyl 4-[3-[(3S)-3-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]propyl]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate

benzyl 4-[3-[(3S)-3-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]propyl]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate (PubChem CID 147701033) has the molecular formula C33H34F3N3O4 and a molecular weight of 593.65 g/mol. Its IUPAC name is benzyl 4-[3-[(3S)-3-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]propyl]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[3-[(3S)-3-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]propyl]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate
PubChem CID147701033
Molecular FormulaC33H34F3N3O4
Molecular Weight593.65 g/mol
Exact Mass593.25
IUPAC Namebenzyl 4-[3-[(3S)-3-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]propyl]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)C[C@@H]1CCN(C2CCN(c3ccc(C(=O)OCc4ccccc4)cc3)C2)C1
InChIInChI=1S/C33H34F3N3O4/c34-33(35,36)27-8-4-7-26(18-27)31(41)37-19-30(40)17-24-13-15-38(20-24)29-14-16-39(21-29)28-11-9-25(10-12-28)32(42)43-22-23-5-2-1-3-6-23/h1-12,18,24,29H,13-17,19-22H2,(H,37,41)/t24-,29?/m0/s1
InChIKeyGSVQMVOXHUZHIN-CTLOQAHHSA-N
XLogP5.35
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.65
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 4-[3-[(3S)-3-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]propyl]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 4-(3-{[4-(ethoxycarbonyl)phenyl]amino}-5-(4-fluorophenyl)-2-oxo-2,5-dihydro-1H-pyrrol-1-YL)benzoate
CID 4027768
Benzyl 2-{[4-(methoxycarbonyl)phenyl]carbamoyl}pyrrolidine-1-carboxylate
CID 4281974
Ethyl 4-(3-{[1-(4-fluorobenzoyl)-4-piperidinyl]amino}-2,5-dioxo-1-pyrrolidinyl)benzoate
CID 2978674
ethyl 4-((1S,5R,6s)-6-(2-((2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethylamino)-3-aza-bicyclo[3.1.0]hexan-3-yl)benzoate
CID 44568017
US10233182, Example 221
CID 129205939
Methyl 4-[3-(benzylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2882431
ethyl 4-{3-[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]-2,5-dioxo-1-pyrrolidinyl}benzoate
CID 2949949
Ethyl 4-(3-{4-[(4-fluorophenyl)amino]piperidin-1-yl}-2,5-dioxopyrrolidin-1-yl)benzoate
CID 2981533
4-{2-[4-(2-Fluoro-benzoylamino)-piperidin-1-yl]-acetylamino}-benzoic acid methyl ester
CID 3220811
benzyl N-[(1S)-1-[[(1S)-2-[[(E,1S)-1-(3-amino-3-oxo-propyl)-4-[4-(diethylamino)phenyl]-4-oxo-but-2-enyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamate
CID 6478188
ethyl 4-{[2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoyl]amino}benzoate
CID 16020795
(E)-methyl 4-(1-(4,4,4-trifluoro-3-oxobut-1-en-1-yl)pyrrolidine-2-carboxamido)benzoate
CID 6262318

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[(3S)-3-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]propyl]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate?
The IUPAC name of benzyl 4-[3-[(3S)-3-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]propyl]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate (CID 147701033) is benzyl 4-[3-[(3S)-3-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]propyl]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate.
What is the SMILES notation for benzyl 4-[3-[(3S)-3-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]propyl]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate?
The canonical SMILES for benzyl 4-[3-[(3S)-3-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]propyl]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)C[C@@H]1CCN(C2CCN(c3ccc(C(=O)OCc4ccccc4)cc3)C2)C1.
What is the InChIKey of benzyl 4-[3-[(3S)-3-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]propyl]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate?
The InChIKey is GSVQMVOXHUZHIN-CTLOQAHHSA-N. The full InChI is InChI=1S/C33H34F3N3O4/c34-33(35,36)27-8-4-7-26(18-27)31(41)37-19-30(40)17-24-13-15-38(20-24)29-14-16-39(21-29)28-11-9-25(10-12-28)32(42)43-22-23-5-2-1-3-6-23/h1-12,18,24,29H,13-17,19-22H2,(H,37,41)/t24-,29?/m0/s1.
What are the key properties of benzyl 4-[3-[(3S)-3-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]propyl]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate?
benzyl 4-[3-[(3S)-3-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]propyl]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate has a molecular weight of 593.65 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-[(3S)-3-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]propyl]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 147701033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).