methyl 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate

C26H29F3N4O4 — CID 16666601

IUPACmethyl 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)C2)cc1
InChIInChI=1S/C26H29F3N4O4/c1-37-25(36)17-5-7-21(8-6-17)33-12-10-22(16-33)32-11-9-20(15-32)31-23(34)14-30-24(35)18-3-2-4-19(13-18)26(27,28)29/h2-8,13,20,22H,9-12,14-16H2,1H3,(H,30,35)(H,31,34)/t20-,22?/m1/s1
InChIKeyRQRDZPQXJPOXJR-PSDZMVHGSA-N
MW518.54 g/mol
LogP2.69
Rot. Bonds7

About methyl 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate

methyl 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate (PubChem CID 16666601) has the molecular formula C26H29F3N4O4 and a molecular weight of 518.54 g/mol. Its IUPAC name is methyl 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate
PubChem CID16666601
Molecular FormulaC26H29F3N4O4
Molecular Weight518.54 g/mol
Exact Mass518.21
IUPAC Namemethyl 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)C2)cc1
InChIInChI=1S/C26H29F3N4O4/c1-37-25(36)17-5-7-21(8-6-17)33-12-10-22(16-33)32-11-9-20(15-32)31-23(34)14-30-24(35)18-3-2-4-19(13-18)26(27,28)29/h2-8,13,20,22H,9-12,14-16H2,1H3,(H,30,35)(H,31,34)/t20-,22?/m1/s1
InChIKeyRQRDZPQXJPOXJR-PSDZMVHGSA-N
XLogP2.69
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate (CID 16666601) is methyl 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2CCC(N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)C2)cc1.
What is the InChIKey of methyl 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate?
The InChIKey is RQRDZPQXJPOXJR-PSDZMVHGSA-N. The full InChI is InChI=1S/C26H29F3N4O4/c1-37-25(36)17-5-7-21(8-6-17)33-12-10-22(16-33)32-11-9-20(15-32)31-23(34)14-30-24(35)18-3-2-4-19(13-18)26(27,28)29/h2-8,13,20,22H,9-12,14-16H2,1H3,(H,30,35)(H,31,34)/t20-,22?/m1/s1.
What are the key properties of methyl 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate?
methyl 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate has a molecular weight of 518.54 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 16666601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).