N-[(2S)-4-[4-(3,3-dimethylbutanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide

C29H30FNO3 — CID 167566049

IUPACN-[(2S)-4-[4-(3,3-dimethylbutanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide
SMILESCC(C)(C)CC(=O)c1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H30FNO3/c1-29(2,3)19-27(33)22-11-9-21(10-12-22)18-26(32)25(17-20-7-5-4-6-8-20)31-28(34)23-13-15-24(30)16-14-23/h4-16,25H,17-19H2,1-3H3,(H,31,34)/t25-/m0/s1
InChIKeyYFFDTBJGHCCTTN-VWLOTQADSA-N
MW459.56 g/mol
LogP5.60
Rot. Bonds9

About N-[(2S)-4-[4-(3,3-dimethylbutanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide

N-[(2S)-4-[4-(3,3-dimethylbutanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide (PubChem CID 167566049) has the molecular formula C29H30FNO3 and a molecular weight of 459.56 g/mol. Its IUPAC name is N-[(2S)-4-[4-(3,3-dimethylbutanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-4-[4-(3,3-dimethylbutanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide
PubChem CID167566049
Molecular FormulaC29H30FNO3
Molecular Weight459.56 g/mol
Exact Mass459.22
IUPAC NameN-[(2S)-4-[4-(3,3-dimethylbutanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide
SMILESCC(C)(C)CC(=O)c1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H30FNO3/c1-29(2,3)19-27(33)22-11-9-21(10-12-22)18-26(32)25(17-20-7-5-4-6-8-20)31-28(34)23-13-15-24(30)16-14-23/h4-16,25H,17-19H2,1-3H3,(H,31,34)/t25-/m0/s1
InChIKeyYFFDTBJGHCCTTN-VWLOTQADSA-N
XLogP5.60
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.56
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride
CID 167613833
4-fluoro-N-[(2S)-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide
CID 167600947
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
2-cyano-4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride
CID 167625273
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluorobenzamide
CID 150964230
[(2R,5S)-5-benzamido-6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-4-oxohexyl] acetate
CID 164978484
N-[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 7478806
3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 132893045
4-fluoro-N-[(2S)-4-[3-methoxy-4-[[(3R)-oxolan-3-yl]sulfamoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide
CID 167693026
4-fluoro-N-[(2S)-4-[3-methoxy-4-[[(3R)-oxolan-3-yl]sulfamoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide;4-fluoro-N-[(2S)-4-[3-methoxy-4-[[(3S)-oxolan-3-yl]sulfamoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide
CID 167702241
N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 156695006
4-fluoro-N-[(2S)-4-[6-[(3-methyloxetan-3-yl)sulfamoyl]-3-pyridinyl]-3-oxo-1-phenylbutan-2-yl]benzamide
CID 167569538

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[4-(3,3-dimethylbutanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[(2S)-4-[4-(3,3-dimethylbutanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide (CID 167566049) is N-[(2S)-4-[4-(3,3-dimethylbutanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(2S)-4-[4-(3,3-dimethylbutanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(2S)-4-[4-(3,3-dimethylbutanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide is CC(C)(C)CC(=O)c1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[(2S)-4-[4-(3,3-dimethylbutanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide?
The InChIKey is YFFDTBJGHCCTTN-VWLOTQADSA-N. The full InChI is InChI=1S/C29H30FNO3/c1-29(2,3)19-27(33)22-11-9-21(10-12-22)18-26(32)25(17-20-7-5-4-6-8-20)31-28(34)23-13-15-24(30)16-14-23/h4-16,25H,17-19H2,1-3H3,(H,31,34)/t25-/m0/s1.
What are the key properties of N-[(2S)-4-[4-(3,3-dimethylbutanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide?
N-[(2S)-4-[4-(3,3-dimethylbutanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide has a molecular weight of 459.56 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[4-(3,3-dimethylbutanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 167566049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).