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

C35H34ClF3N2O3 — CID 173118846

IUPACmethyl (2S)-3-(4-phenylphenyl)-2-[pyrrolidin-1-ylmethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate;hydrochloride
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)N(CN1CCCC1)C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.Cl
InChIInChI=1S/C35H33F3N2O3.ClH/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;1H/t32-;/m0./s1
InChIKeyGHKMVSGLZFJEDX-UCRKPPETSA-N
MW623.12 g/mol
LogP7.74
Rot. Bonds9

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

methyl (2S)-3-(4-phenylphenyl)-2-[pyrrolidin-1-ylmethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate;hydrochloride (PubChem CID 173118846) has the molecular formula C35H34ClF3N2O3 and a molecular weight of 623.12 g/mol. Its IUPAC name is methyl (2S)-3-(4-phenylphenyl)-2-[pyrrolidin-1-ylmethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-3-(4-phenylphenyl)-2-[pyrrolidin-1-ylmethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate;hydrochloride
PubChem CID173118846
Molecular FormulaC35H34ClF3N2O3
Molecular Weight623.12 g/mol
Exact Mass622.22
IUPAC Namemethyl (2S)-3-(4-phenylphenyl)-2-[pyrrolidin-1-ylmethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate;hydrochloride
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)N(CN1CCCC1)C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.Cl
InChIInChI=1S/C35H33F3N2O3.ClH/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;1H/t32-;/m0./s1
InChIKeyGHKMVSGLZFJEDX-UCRKPPETSA-N
XLogP7.74
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.12
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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;hydrochloride?
The IUPAC name of methyl (2S)-3-(4-phenylphenyl)-2-[pyrrolidin-1-ylmethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate;hydrochloride (CID 173118846) is methyl (2S)-3-(4-phenylphenyl)-2-[pyrrolidin-1-ylmethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-3-(4-phenylphenyl)-2-[pyrrolidin-1-ylmethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate;hydrochloride?
The canonical SMILES for methyl (2S)-3-(4-phenylphenyl)-2-[pyrrolidin-1-ylmethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate;hydrochloride is COC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)N(CN1CCCC1)C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.Cl.
What is the InChIKey of methyl (2S)-3-(4-phenylphenyl)-2-[pyrrolidin-1-ylmethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate;hydrochloride?
The InChIKey is GHKMVSGLZFJEDX-UCRKPPETSA-N. The full InChI is InChI=1S/C35H33F3N2O3.ClH/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;1H/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;hydrochloride?
methyl (2S)-3-(4-phenylphenyl)-2-[pyrrolidin-1-ylmethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate;hydrochloride has a molecular weight of 623.12 g/mol, XLogP of 7.74, 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;hydrochloride is sourced from PubChem (CID 173118846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).