methyl (2S)-3-(4-phenylphenyl)-2-[pyrrolidin-1-ylmethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate

C35H33F3N2O3 — CID 68870869

IUPACmethyl (2S)-3-(4-phenylphenyl)-2-[pyrrolidin-1-ylmethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)N(CN1CCCC1)C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C35H33F3N2O3/c1-43-34(42)32(23-25-9-11-27(12-10-25)26-7-3-2-4-8-26)40(24-39-21-5-6-22-39)33(41)30-15-13-28(14-16-30)29-17-19-31(20-18-29)35(36,37)38/h2-4,7-20,32H,5-6,21-24H2,1H3/t32-/m0/s1
InChIKeyGQTPQIQOGJWFTL-YTTGMZPUSA-N
MW586.65 g/mol
LogP7.32
Rot. Bonds9

About methyl (2S)-3-(4-phenylphenyl)-2-[pyrrolidin-1-ylmethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate

methyl (2S)-3-(4-phenylphenyl)-2-[pyrrolidin-1-ylmethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate (PubChem CID 68870869) has the molecular formula C35H33F3N2O3 and a molecular weight of 586.65 g/mol. Its IUPAC name is methyl (2S)-3-(4-phenylphenyl)-2-[pyrrolidin-1-ylmethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-phenylphenyl)-2-[pyrrolidin-1-ylmethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
PubChem CID68870869
Molecular FormulaC35H33F3N2O3
Molecular Weight586.65 g/mol
Exact Mass586.24
IUPAC Namemethyl (2S)-3-(4-phenylphenyl)-2-[pyrrolidin-1-ylmethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)N(CN1CCCC1)C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C35H33F3N2O3/c1-43-34(42)32(23-25-9-11-27(12-10-25)26-7-3-2-4-8-26)40(24-39-21-5-6-22-39)33(41)30-15-13-28(14-16-30)29-17-19-31(20-18-29)35(36,37)38/h2-4,7-20,32H,5-6,21-24H2,1H3/t32-/m0/s1
InChIKeyGQTPQIQOGJWFTL-YTTGMZPUSA-N
XLogP7.32
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.65
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-3-(4-phenylphenyl)-2-[pyrrolidin-1-ylmethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate 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 (2S)-3-(4-phenylphenyl)-2-[pyrrolidin-1-ylmethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(4-phenylphenyl)-2-[pyrrolidin-1-ylmethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate (CID 68870869) is methyl (2S)-3-(4-phenylphenyl)-2-[pyrrolidin-1-ylmethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-phenylphenyl)-2-[pyrrolidin-1-ylmethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-phenylphenyl)-2-[pyrrolidin-1-ylmethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)N(CN1CCCC1)C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl (2S)-3-(4-phenylphenyl)-2-[pyrrolidin-1-ylmethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate?
The InChIKey is GQTPQIQOGJWFTL-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H33F3N2O3/c1-43-34(42)32(23-25-9-11-27(12-10-25)26-7-3-2-4-8-26)40(24-39-21-5-6-22-39)33(41)30-15-13-28(14-16-30)29-17-19-31(20-18-29)35(36,37)38/h2-4,7-20,32H,5-6,21-24H2,1H3/t32-/m0/s1.
What are the key properties of methyl (2S)-3-(4-phenylphenyl)-2-[pyrrolidin-1-ylmethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate?
methyl (2S)-3-(4-phenylphenyl)-2-[pyrrolidin-1-ylmethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate has a molecular weight of 586.65 g/mol, XLogP of 7.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-phenylphenyl)-2-[pyrrolidin-1-ylmethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate is sourced from PubChem (CID 68870869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).