(2S,4R)-1-[(2R)-2-(3,5-dichlorophenoxy)-3-phenylpropanoyl]-4-phenylmethoxy-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide

C33H33Cl2F3N2O5 — CID 134283872

IUPAC(2S,4R)-1-[(2R)-2-(3,5-dichlorophenoxy)-3-phenylpropanoyl]-4-phenylmethoxy-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](Cc1ccccc1)Oc1cc(Cl)cc(Cl)c1)C(=O)C(F)(F)F
InChIInChI=1S/C33H33Cl2F3N2O5/c1-20(2)29(30(41)33(36,37)38)39-31(42)27-17-26(44-19-22-11-7-4-8-12-22)18-40(27)32(43)28(13-21-9-5-3-6-10-21)45-25-15-23(34)14-24(35)16-25/h3-12,14-16,20,26-29H,13,17-19H2,1-2H3,(H,39,42)/t26-,27+,28-,29+/m1/s1
InChIKeyJGOCNWWUBLOJSN-AIQXTLEGSA-N
MW665.54 g/mol
LogP6.44
Rot. Bonds12

About (2S,4R)-1-[(2R)-2-(3,5-dichlorophenoxy)-3-phenylpropanoyl]-4-phenylmethoxy-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-(3,5-dichlorophenoxy)-3-phenylpropanoyl]-4-phenylmethoxy-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 134283872) has the molecular formula C33H33Cl2F3N2O5 and a molecular weight of 665.54 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-(3,5-dichlorophenoxy)-3-phenylpropanoyl]-4-phenylmethoxy-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2R)-2-(3,5-dichlorophenoxy)-3-phenylpropanoyl]-4-phenylmethoxy-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
PubChem CID134283872
Molecular FormulaC33H33Cl2F3N2O5
Molecular Weight665.54 g/mol
Exact Mass664.17
IUPAC Name(2S,4R)-1-[(2R)-2-(3,5-dichlorophenoxy)-3-phenylpropanoyl]-4-phenylmethoxy-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](Cc1ccccc1)Oc1cc(Cl)cc(Cl)c1)C(=O)C(F)(F)F
InChIInChI=1S/C33H33Cl2F3N2O5/c1-20(2)29(30(41)33(36,37)38)39-31(42)27-17-26(44-19-22-11-7-4-8-12-22)18-40(27)32(43)28(13-21-9-5-3-6-10-21)45-25-15-23(34)14-24(35)16-25/h3-12,14-16,20,26-29H,13,17-19H2,1-2H3,(H,39,42)/t26-,27+,28-,29+/m1/s1
InChIKeyJGOCNWWUBLOJSN-AIQXTLEGSA-N
XLogP6.44
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.54
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-(3,5-dichlorophenoxy)-3-phenylpropanoyl]-4-phenylmethoxy-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2R)-2-(3,5-dichlorophenoxy)-3-phenylpropanoyl]-4-phenylmethoxy-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide (CID 134283872) is (2S,4R)-1-[(2R)-2-(3,5-dichlorophenoxy)-3-phenylpropanoyl]-4-phenylmethoxy-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2R)-2-(3,5-dichlorophenoxy)-3-phenylpropanoyl]-4-phenylmethoxy-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2R)-2-(3,5-dichlorophenoxy)-3-phenylpropanoyl]-4-phenylmethoxy-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide is CC(C)[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](Cc1ccccc1)Oc1cc(Cl)cc(Cl)c1)C(=O)C(F)(F)F.
What is the InChIKey of (2S,4R)-1-[(2R)-2-(3,5-dichlorophenoxy)-3-phenylpropanoyl]-4-phenylmethoxy-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is JGOCNWWUBLOJSN-AIQXTLEGSA-N. The full InChI is InChI=1S/C33H33Cl2F3N2O5/c1-20(2)29(30(41)33(36,37)38)39-31(42)27-17-26(44-19-22-11-7-4-8-12-22)18-40(27)32(43)28(13-21-9-5-3-6-10-21)45-25-15-23(34)14-24(35)16-25/h3-12,14-16,20,26-29H,13,17-19H2,1-2H3,(H,39,42)/t26-,27+,28-,29+/m1/s1.
What are the key properties of (2S,4R)-1-[(2R)-2-(3,5-dichlorophenoxy)-3-phenylpropanoyl]-4-phenylmethoxy-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2R)-2-(3,5-dichlorophenoxy)-3-phenylpropanoyl]-4-phenylmethoxy-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 665.54 g/mol, XLogP of 6.44, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2R)-2-(3,5-dichlorophenoxy)-3-phenylpropanoyl]-4-phenylmethoxy-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134283872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).