2-fluoro-N-[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzamide

C45H33F2N5O2 — CID 58665941

IUPAC2-fluoro-N-[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzamide
SMILESC[C@H](NC(=O)c1ccc(-n2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cc32)cc1F)C(=O)c1ccc(F)cc1
InChIInChI=1S/C45H33F2N5O2/c1-30(43(53)31-17-20-37(46)21-18-31)50-44(54)39-23-22-38(26-40(39)47)51-29-48-41-24-19-32(25-42(41)51)33-27-49-52(28-33)45(34-11-5-2-6-12-34,35-13-7-3-8-14-35)36-15-9-4-10-16-36/h2-30H,1H3,(H,50,54)/t30-/m0/s1
InChIKeyVODXDNVYNKFNST-PMERELPUSA-N
MW713.79 g/mol
LogP9.01
Rot. Bonds10

About 2-fluoro-N-[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzamide

2-fluoro-N-[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzamide (PubChem CID 58665941) has the molecular formula C45H33F2N5O2 and a molecular weight of 713.79 g/mol. Its IUPAC name is 2-fluoro-N-[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzamide
PubChem CID58665941
Molecular FormulaC45H33F2N5O2
Molecular Weight713.79 g/mol
Exact Mass713.26
IUPAC Name2-fluoro-N-[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzamide
SMILESC[C@H](NC(=O)c1ccc(-n2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cc32)cc1F)C(=O)c1ccc(F)cc1
InChIInChI=1S/C45H33F2N5O2/c1-30(43(53)31-17-20-37(46)21-18-31)50-44(54)39-23-22-38(26-40(39)47)51-29-48-41-24-19-32(25-42(41)51)33-27-49-52(28-33)45(34-11-5-2-6-12-34,35-13-7-3-8-14-35)36-15-9-4-10-16-36/h2-30H,1H3,(H,50,54)/t30-/m0/s1
InChIKeyVODXDNVYNKFNST-PMERELPUSA-N
XLogP9.01
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.79
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzamide?
The IUPAC name of 2-fluoro-N-[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzamide (CID 58665941) is 2-fluoro-N-[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzamide is C[C@H](NC(=O)c1ccc(-n2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cc32)cc1F)C(=O)c1ccc(F)cc1.
What is the InChIKey of 2-fluoro-N-[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzamide?
The InChIKey is VODXDNVYNKFNST-PMERELPUSA-N. The full InChI is InChI=1S/C45H33F2N5O2/c1-30(43(53)31-17-20-37(46)21-18-31)50-44(54)39-23-22-38(26-40(39)47)51-29-48-41-24-19-32(25-42(41)51)33-27-49-52(28-33)45(34-11-5-2-6-12-34,35-13-7-3-8-14-35)36-15-9-4-10-16-36/h2-30H,1H3,(H,50,54)/t30-/m0/s1.
What are the key properties of 2-fluoro-N-[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzamide?
2-fluoro-N-[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzamide has a molecular weight of 713.79 g/mol, XLogP of 9.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzamide is sourced from PubChem (CID 58665941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).