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

C26H27Cl2F3N2O5 — CID 134283864

IUPAC(2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-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)COc1cc(Cl)cc(Cl)c1)C(=O)C(F)(F)F
InChIInChI=1S/C26H27Cl2F3N2O5/c1-15(2)23(24(35)26(29,30)31)32-25(36)21-11-20(37-13-16-6-4-3-5-7-16)12-33(21)22(34)14-38-19-9-17(27)8-18(28)10-19/h3-10,15,20-21,23H,11-14H2,1-2H3,(H,32,36)/t20-,21+,23+/m1/s1
InChIKeyYKHHDEYSBUSNCJ-GIWBLDEGSA-N
MW575.41 g/mol
LogP4.83
Rot. Bonds10

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

(2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-4-phenylmethoxy-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 134283864) has the molecular formula C26H27Cl2F3N2O5 and a molecular weight of 575.41 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-4-phenylmethoxy-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-4-phenylmethoxy-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
PubChem CID134283864
Molecular FormulaC26H27Cl2F3N2O5
Molecular Weight575.41 g/mol
Exact Mass574.12
IUPAC Name(2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-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)COc1cc(Cl)cc(Cl)c1)C(=O)C(F)(F)F
InChIInChI=1S/C26H27Cl2F3N2O5/c1-15(2)23(24(35)26(29,30)31)32-25(36)21-11-20(37-13-16-6-4-3-5-7-16)12-33(21)22(34)14-38-19-9-17(27)8-18(28)10-19/h3-10,15,20-21,23H,11-14H2,1-2H3,(H,32,36)/t20-,21+,23+/m1/s1
InChIKeyYKHHDEYSBUSNCJ-GIWBLDEGSA-N
XLogP4.83
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.41
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-4-phenylmethoxy-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-4-phenylmethoxy-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide (CID 134283864) is (2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-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-[2-(3,5-dichlorophenoxy)acetyl]-4-phenylmethoxy-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-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)COc1cc(Cl)cc(Cl)c1)C(=O)C(F)(F)F.
What is the InChIKey of (2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-4-phenylmethoxy-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is YKHHDEYSBUSNCJ-GIWBLDEGSA-N. The full InChI is InChI=1S/C26H27Cl2F3N2O5/c1-15(2)23(24(35)26(29,30)31)32-25(36)21-11-20(37-13-16-6-4-3-5-7-16)12-33(21)22(34)14-38-19-9-17(27)8-18(28)10-19/h3-10,15,20-21,23H,11-14H2,1-2H3,(H,32,36)/t20-,21+,23+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-4-phenylmethoxy-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-4-phenylmethoxy-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 575.41 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-4-phenylmethoxy-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134283864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).