4-[3-[4-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]-2-oxopropyl]-N-(3,5-dimethylphenyl)-N-methylbenzamide

C28H29F2NO3 — CID 157103639

IUPAC4-[3-[4-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]-2-oxopropyl]-N-(3,5-dimethylphenyl)-N-methylbenzamide
SMILESCc1cc(C)cc(N(C)C(=O)c2ccc(CC(=O)Cc3ccc(C(F)(F)[C@H](C)O)cc3)cc2)c1
InChIInChI=1S/C28H29F2NO3/c1-18-13-19(2)15-25(14-18)31(4)27(34)23-9-5-21(6-10-23)16-26(33)17-22-7-11-24(12-8-22)28(29,30)20(3)32/h5-15,20,32H,16-17H2,1-4H3/t20-/m0/s1
InChIKeyAGAZIBYXDIGHFO-FQEVSTJZSA-N
MW465.54 g/mol
LogP5.41
Rot. Bonds8

About 4-[3-[4-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]-2-oxopropyl]-N-(3,5-dimethylphenyl)-N-methylbenzamide

4-[3-[4-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]-2-oxopropyl]-N-(3,5-dimethylphenyl)-N-methylbenzamide (PubChem CID 157103639) has the molecular formula C28H29F2NO3 and a molecular weight of 465.54 g/mol. Its IUPAC name is 4-[3-[4-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]-2-oxopropyl]-N-(3,5-dimethylphenyl)-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-[4-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]-2-oxopropyl]-N-(3,5-dimethylphenyl)-N-methylbenzamide
PubChem CID157103639
Molecular FormulaC28H29F2NO3
Molecular Weight465.54 g/mol
Exact Mass465.21
IUPAC Name4-[3-[4-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]-2-oxopropyl]-N-(3,5-dimethylphenyl)-N-methylbenzamide
SMILESCc1cc(C)cc(N(C)C(=O)c2ccc(CC(=O)Cc3ccc(C(F)(F)[C@H](C)O)cc3)cc2)c1
InChIInChI=1S/C28H29F2NO3/c1-18-13-19(2)15-25(14-18)31(4)27(34)23-9-5-21(6-10-23)16-26(33)17-22-7-11-24(12-8-22)28(29,30)20(3)32/h5-15,20,32H,16-17H2,1-4H3/t20-/m0/s1
InChIKeyAGAZIBYXDIGHFO-FQEVSTJZSA-N
XLogP5.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.54
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]-2-oxopropyl]-N-(3,5-dimethylphenyl)-N-methylbenzamide?
The IUPAC name of 4-[3-[4-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]-2-oxopropyl]-N-(3,5-dimethylphenyl)-N-methylbenzamide (CID 157103639) is 4-[3-[4-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]-2-oxopropyl]-N-(3,5-dimethylphenyl)-N-methylbenzamide.
What is the SMILES notation for 4-[3-[4-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]-2-oxopropyl]-N-(3,5-dimethylphenyl)-N-methylbenzamide?
The canonical SMILES for 4-[3-[4-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]-2-oxopropyl]-N-(3,5-dimethylphenyl)-N-methylbenzamide is Cc1cc(C)cc(N(C)C(=O)c2ccc(CC(=O)Cc3ccc(C(F)(F)[C@H](C)O)cc3)cc2)c1.
What is the InChIKey of 4-[3-[4-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]-2-oxopropyl]-N-(3,5-dimethylphenyl)-N-methylbenzamide?
The InChIKey is AGAZIBYXDIGHFO-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H29F2NO3/c1-18-13-19(2)15-25(14-18)31(4)27(34)23-9-5-21(6-10-23)16-26(33)17-22-7-11-24(12-8-22)28(29,30)20(3)32/h5-15,20,32H,16-17H2,1-4H3/t20-/m0/s1.
What are the key properties of 4-[3-[4-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]-2-oxopropyl]-N-(3,5-dimethylphenyl)-N-methylbenzamide?
4-[3-[4-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]-2-oxopropyl]-N-(3,5-dimethylphenyl)-N-methylbenzamide has a molecular weight of 465.54 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]-2-oxopropyl]-N-(3,5-dimethylphenyl)-N-methylbenzamide is sourced from PubChem (CID 157103639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).