2-[(2S)-2-ethylpyrrolidin-1-yl]-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-oxoacetamide;N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2-oxopyrrolidin-1-yl)acetamide;N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-oxo-2-pyrrolidin-1-ylacetamide

C86H79F15N6O9 — CID 91498946

IUPAC2-[(2S)-2-ethylpyrrolidin-1-yl]-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-oxoacetamide;N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2-oxopyrrolidin-1-yl)acetamide;N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-oxo-2-pyrrolidin-1-ylacetamide
SMILESCC[C@H]1CCCN1C(=O)C(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(F)c(OC)c1.COc1cc([C@@](Cc2ccccc2)(NC(=O)C(=O)N2CCCC2)c2cc(F)cc(C(F)(F)F)c2)ccc1F.COc1cc([C@@](Cc2ccccc2)(NC(=O)CN2CCCC2=O)c2cc(F)cc(C(F)(F)F)c2)ccc1F
InChIInChI=1S/C30H29F5N2O3.2C28H25F5N2O3/c1-3-24-10-7-13-37(24)28(39)27(38)36-29(18-19-8-5-4-6-9-19,20-11-12-25(32)26(17-20)40-2)21-14-22(30(33,34)35)16-23(31)15-21;1-38-24-16-19(9-10-23(24)30)27(17-18-7-3-2-4-8-18,34-25(36)26(37)35-11-5-6-12-35)20-13-21(28(31,32)33)15-22(29)14-20;1-38-24-15-19(9-10-23(24)30)27(16-18-6-3-2-4-7-18,34-25(36)17-35-11-5-8-26(35)37)20-12-21(28(31,32)33)14-22(29)13-20/h4-6,8-9,11-12,14-17,24H,3,7,10,13,18H2,1-2H3,(H,36,38);2-4,7-10,13-16H,5-6,11-12,17H2,1H3,(H,34,36);2-4,6-7,9-10,12-15H,5,8,11,16-17H2,1H3,(H,34,36)/t24-,29+;2*27-/m011/s1
InChIKeyPMGJYESMVOFNJZ-SJLHHQBYSA-N
MW1625.58 g/mol
LogP16.43
Rot. Bonds21

About 2-[(2S)-2-ethylpyrrolidin-1-yl]-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-oxoacetamide;N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2-oxopyrrolidin-1-yl)acetamide;N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-oxo-2-pyrrolidin-1-ylacetamide

2-[(2S)-2-ethylpyrrolidin-1-yl]-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-oxoacetamide;N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2-oxopyrrolidin-1-yl)acetamide;N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-oxo-2-pyrrolidin-1-ylacetamide (PubChem CID 91498946) has the molecular formula C86H79F15N6O9 and a molecular weight of 1625.58 g/mol. Its IUPAC name is 2-[(2S)-2-ethylpyrrolidin-1-yl]-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-oxoacetamide;N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2-oxopyrrolidin-1-yl)acetamide;N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-oxo-2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound Name2-[(2S)-2-ethylpyrrolidin-1-yl]-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-oxoacetamide;N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2-oxopyrrolidin-1-yl)acetamide;N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-oxo-2-pyrrolidin-1-ylacetamide
PubChem CID91498946
Molecular FormulaC86H79F15N6O9
Molecular Weight1625.58 g/mol
Exact Mass1624.57
IUPAC Name2-[(2S)-2-ethylpyrrolidin-1-yl]-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-oxoacetamide;N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2-oxopyrrolidin-1-yl)acetamide;N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-oxo-2-pyrrolidin-1-ylacetamide
SMILESCC[C@H]1CCCN1C(=O)C(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(F)c(OC)c1.COc1cc([C@@](Cc2ccccc2)(NC(=O)C(=O)N2CCCC2)c2cc(F)cc(C(F)(F)F)c2)ccc1F.COc1cc([C@@](Cc2ccccc2)(NC(=O)CN2CCCC2=O)c2cc(F)cc(C(F)(F)F)c2)ccc1F
InChIInChI=1S/C30H29F5N2O3.2C28H25F5N2O3/c1-3-24-10-7-13-37(24)28(39)27(38)36-29(18-19-8-5-4-6-9-19,20-11-12-25(32)26(17-20)40-2)21-14-22(30(33,34)35)16-23(31)15-21;1-38-24-16-19(9-10-23(24)30)27(17-18-7-3-2-4-8-18,34-25(36)26(37)35-11-5-6-12-35)20-13-21(28(31,32)33)15-22(29)14-20;1-38-24-15-19(9-10-23(24)30)27(16-18-6-3-2-4-7-18,34-25(36)17-35-11-5-8-26(35)37)20-12-21(28(31,32)33)14-22(29)13-20/h4-6,8-9,11-12,14-17,24H,3,7,10,13,18H2,1-2H3,(H,36,38);2-4,7-10,13-16H,5-6,11-12,17H2,1H3,(H,34,36);2-4,6-7,9-10,12-15H,5,8,11,16-17H2,1H3,(H,34,36)/t24-,29+;2*27-/m011/s1
InChIKeyPMGJYESMVOFNJZ-SJLHHQBYSA-N
XLogP16.43
TPSA175.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001625.58
LogP ≤ 516.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[(2S)-2-ethylpyrrolidin-1-yl]-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-oxoacetamide;N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2-oxopyrrolidin-1-yl)acetamide;N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-oxo-2-pyrrolidin-1-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-ethylpyrrolidin-1-yl]-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-oxoacetamide;N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2-oxopyrrolidin-1-yl)acetamide;N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-oxo-2-pyrrolidin-1-ylacetamide?
The IUPAC name of 2-[(2S)-2-ethylpyrrolidin-1-yl]-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-oxoacetamide;N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2-oxopyrrolidin-1-yl)acetamide;N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-oxo-2-pyrrolidin-1-ylacetamide (CID 91498946) is 2-[(2S)-2-ethylpyrrolidin-1-yl]-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-oxoacetamide;N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2-oxopyrrolidin-1-yl)acetamide;N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-oxo-2-pyrrolidin-1-ylacetamide.
What is the SMILES notation for 2-[(2S)-2-ethylpyrrolidin-1-yl]-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-oxoacetamide;N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2-oxopyrrolidin-1-yl)acetamide;N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-oxo-2-pyrrolidin-1-ylacetamide?
The canonical SMILES for 2-[(2S)-2-ethylpyrrolidin-1-yl]-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-oxoacetamide;N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2-oxopyrrolidin-1-yl)acetamide;N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-oxo-2-pyrrolidin-1-ylacetamide is CC[C@H]1CCCN1C(=O)C(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(F)c(OC)c1.COc1cc([C@@](Cc2ccccc2)(NC(=O)C(=O)N2CCCC2)c2cc(F)cc(C(F)(F)F)c2)ccc1F.COc1cc([C@@](Cc2ccccc2)(NC(=O)CN2CCCC2=O)c2cc(F)cc(C(F)(F)F)c2)ccc1F.
What is the InChIKey of 2-[(2S)-2-ethylpyrrolidin-1-yl]-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-oxoacetamide;N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2-oxopyrrolidin-1-yl)acetamide;N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-oxo-2-pyrrolidin-1-ylacetamide?
The InChIKey is PMGJYESMVOFNJZ-SJLHHQBYSA-N. The full InChI is InChI=1S/C30H29F5N2O3.2C28H25F5N2O3/c1-3-24-10-7-13-37(24)28(39)27(38)36-29(18-19-8-5-4-6-9-19,20-11-12-25(32)26(17-20)40-2)21-14-22(30(33,34)35)16-23(31)15-21;1-38-24-16-19(9-10-23(24)30)27(17-18-7-3-2-4-8-18,34-25(36)26(37)35-11-5-6-12-35)20-13-21(28(31,32)33)15-22(29)14-20;1-38-24-15-19(9-10-23(24)30)27(16-18-6-3-2-4-7-18,34-25(36)17-35-11-5-8-26(35)37)20-12-21(28(31,32)33)14-22(29)13-20/h4-6,8-9,11-12,14-17,24H,3,7,10,13,18H2,1-2H3,(H,36,38);2-4,7-10,13-16H,5-6,11-12,17H2,1H3,(H,34,36);2-4,6-7,9-10,12-15H,5,8,11,16-17H2,1H3,(H,34,36)/t24-,29+;2*27-/m011/s1.
What are the key properties of 2-[(2S)-2-ethylpyrrolidin-1-yl]-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-oxoacetamide;N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2-oxopyrrolidin-1-yl)acetamide;N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-oxo-2-pyrrolidin-1-ylacetamide?
2-[(2S)-2-ethylpyrrolidin-1-yl]-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-oxoacetamide;N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2-oxopyrrolidin-1-yl)acetamide;N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-oxo-2-pyrrolidin-1-ylacetamide has a molecular weight of 1625.58 g/mol, XLogP of 16.43, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-ethylpyrrolidin-1-yl]-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-oxoacetamide;N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2-oxopyrrolidin-1-yl)acetamide;N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-oxo-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 91498946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).