3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]-N-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]benzamide

C33H33F2N5O6 — CID 59266708

IUPAC3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]-N-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]benzamide
SMILESC[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(c1)ncn2-c1cccc(C(=O)NCCN2C(=O)OC(C)(C)C2=O)c1)c1ccccc1
InChIInChI=1S/C33H33F2N5O6/c1-20(38-29(42)33(4,34)35)27(21-9-6-5-7-10-21)45-24-13-14-26-25(18-24)37-19-40(26)23-12-8-11-22(17-23)28(41)36-15-16-39-30(43)32(2,3)46-31(39)44/h5-14,17-20,27H,15-16H2,1-4H3,(H,36,41)(H,38,42)/t20-,27-/m0/s1
InChIKeyXXENHXYUULDOGW-DCFHFQCYSA-N
MW633.65 g/mol
LogP4.79
Rot. Bonds11

About 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]-N-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]benzamide

3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]-N-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]benzamide (PubChem CID 59266708) has the molecular formula C33H33F2N5O6 and a molecular weight of 633.65 g/mol. Its IUPAC name is 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]-N-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]-N-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]benzamide
PubChem CID59266708
Molecular FormulaC33H33F2N5O6
Molecular Weight633.65 g/mol
Exact Mass633.24
IUPAC Name3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]-N-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]benzamide
SMILESC[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(c1)ncn2-c1cccc(C(=O)NCCN2C(=O)OC(C)(C)C2=O)c1)c1ccccc1
InChIInChI=1S/C33H33F2N5O6/c1-20(38-29(42)33(4,34)35)27(21-9-6-5-7-10-21)45-24-13-14-26-25(18-24)37-19-40(26)23-12-8-11-22(17-23)28(41)36-15-16-39-30(43)32(2,3)46-31(39)44/h5-14,17-20,27H,15-16H2,1-4H3,(H,36,41)(H,38,42)/t20-,27-/m0/s1
InChIKeyXXENHXYUULDOGW-DCFHFQCYSA-N
XLogP4.79
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.65
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]-N-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]benzamide?
The IUPAC name of 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]-N-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]benzamide (CID 59266708) is 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]-N-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]benzamide.
What is the SMILES notation for 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]-N-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]benzamide?
The canonical SMILES for 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]-N-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]benzamide is C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(c1)ncn2-c1cccc(C(=O)NCCN2C(=O)OC(C)(C)C2=O)c1)c1ccccc1.
What is the InChIKey of 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]-N-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]benzamide?
The InChIKey is XXENHXYUULDOGW-DCFHFQCYSA-N. The full InChI is InChI=1S/C33H33F2N5O6/c1-20(38-29(42)33(4,34)35)27(21-9-6-5-7-10-21)45-24-13-14-26-25(18-24)37-19-40(26)23-12-8-11-22(17-23)28(41)36-15-16-39-30(43)32(2,3)46-31(39)44/h5-14,17-20,27H,15-16H2,1-4H3,(H,36,41)(H,38,42)/t20-,27-/m0/s1.
What are the key properties of 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]-N-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]benzamide?
3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]-N-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]benzamide has a molecular weight of 633.65 g/mol, XLogP of 4.79, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]-N-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]benzamide is sourced from PubChem (CID 59266708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).