(2R)-2-(2,4-difluorophenyl)-2-[(2S,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-phenylmethoxyphenyl)acetamide

C38H37F2N3O4 — CID 44532863

IUPAC(2R)-2-(2,4-difluorophenyl)-2-[(2S,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-phenylmethoxyphenyl)acetamide
SMILESCC(C)C[C@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)Nc1ccccc1OCc1ccccc1)c1ccc(F)cc1F
InChIInChI=1S/C38H37F2N3O4/c1-23(2)18-32-36(44)42-34(27-19-25-12-6-7-13-26(25)20-27)38(46)43(32)35(29-17-16-28(39)21-30(29)40)37(45)41-31-14-8-9-15-33(31)47-22-24-10-4-3-5-11-24/h3-17,21,23,27,32,34-35H,18-20,22H2,1-2H3,(H,41,45)(H,42,44)/t32-,34+,35+/m0/s1
InChIKeyOQWPMNMCYFRXJY-RRKBCBNCSA-N
MW637.73 g/mol
LogP6.38
Rot. Bonds10

About (2R)-2-(2,4-difluorophenyl)-2-[(2S,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-phenylmethoxyphenyl)acetamide

(2R)-2-(2,4-difluorophenyl)-2-[(2S,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-phenylmethoxyphenyl)acetamide (PubChem CID 44532863) has the molecular formula C38H37F2N3O4 and a molecular weight of 637.73 g/mol. Its IUPAC name is (2R)-2-(2,4-difluorophenyl)-2-[(2S,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-phenylmethoxyphenyl)acetamide.

Molecular Properties

Compound Name(2R)-2-(2,4-difluorophenyl)-2-[(2S,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-phenylmethoxyphenyl)acetamide
PubChem CID44532863
Molecular FormulaC38H37F2N3O4
Molecular Weight637.73 g/mol
Exact Mass637.28
IUPAC Name(2R)-2-(2,4-difluorophenyl)-2-[(2S,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-phenylmethoxyphenyl)acetamide
SMILESCC(C)C[C@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)Nc1ccccc1OCc1ccccc1)c1ccc(F)cc1F
InChIInChI=1S/C38H37F2N3O4/c1-23(2)18-32-36(44)42-34(27-19-25-12-6-7-13-26(25)20-27)38(46)43(32)35(29-17-16-28(39)21-30(29)40)37(45)41-31-14-8-9-15-33(31)47-22-24-10-4-3-5-11-24/h3-17,21,23,27,32,34-35H,18-20,22H2,1-2H3,(H,41,45)(H,42,44)/t32-,34+,35+/m0/s1
InChIKeyOQWPMNMCYFRXJY-RRKBCBNCSA-N
XLogP6.38
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.73
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2,2-dimethoxyethyl)acetamide
CID 142980220
(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-methoxyethyl)-N-methylacetamide
CID 68846852
2-(2,4-difluorophenyl)-2-[5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-methoxyethyl)-N-methylacetamide
CID 10128639
(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-methyl-N-(2-oxoethyl)acetamide
CID 87705324
2-(2,4-difluorophenyl)-2-[5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 10196496
(2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(4-fluorophenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 11375822
(2R)-N-tert-butyl-2-[(2R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-[4-(4-fluorophenyl)phenyl]acetamide
CID 71248121
(2S)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-hydroxyphenyl)-2-(2-methyl-1-benzofuran-5-yl)acetamide
CID 68843314
2-[(2R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-pyridin-2-ylacetamide
CID 71248152
methyl (2R)-2-[[1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]-[(2R)-2-(2,3-dihydro-1H-inden-2-yl)-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-methylpentanoate
CID 11520664
(2R)-2-[(2R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(4-methylphenyl)-N-propan-2-ylacetamide
CID 71248105
methyl (2R)-2-[[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]amino]-4-methylpentanoate
CID 68843310

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,4-difluorophenyl)-2-[(2S,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-phenylmethoxyphenyl)acetamide?
The IUPAC name of (2R)-2-(2,4-difluorophenyl)-2-[(2S,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-phenylmethoxyphenyl)acetamide (CID 44532863) is (2R)-2-(2,4-difluorophenyl)-2-[(2S,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-phenylmethoxyphenyl)acetamide.
What is the SMILES notation for (2R)-2-(2,4-difluorophenyl)-2-[(2S,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-phenylmethoxyphenyl)acetamide?
The canonical SMILES for (2R)-2-(2,4-difluorophenyl)-2-[(2S,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-phenylmethoxyphenyl)acetamide is CC(C)C[C@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)Nc1ccccc1OCc1ccccc1)c1ccc(F)cc1F.
What is the InChIKey of (2R)-2-(2,4-difluorophenyl)-2-[(2S,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-phenylmethoxyphenyl)acetamide?
The InChIKey is OQWPMNMCYFRXJY-RRKBCBNCSA-N. The full InChI is InChI=1S/C38H37F2N3O4/c1-23(2)18-32-36(44)42-34(27-19-25-12-6-7-13-26(25)20-27)38(46)43(32)35(29-17-16-28(39)21-30(29)40)37(45)41-31-14-8-9-15-33(31)47-22-24-10-4-3-5-11-24/h3-17,21,23,27,32,34-35H,18-20,22H2,1-2H3,(H,41,45)(H,42,44)/t32-,34+,35+/m0/s1.
What are the key properties of (2R)-2-(2,4-difluorophenyl)-2-[(2S,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-phenylmethoxyphenyl)acetamide?
(2R)-2-(2,4-difluorophenyl)-2-[(2S,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-phenylmethoxyphenyl)acetamide has a molecular weight of 637.73 g/mol, XLogP of 6.38, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,4-difluorophenyl)-2-[(2S,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-phenylmethoxyphenyl)acetamide is sourced from PubChem (CID 44532863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).