N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-4-methylbenzamide

C24H22FNO3 — CID 92865487

IUPACN-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H](Cc2ccc(F)cc2)Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H22FNO3/c1-16-2-7-19(8-3-16)24(27)26-21(12-17-4-9-20(25)10-5-17)13-18-6-11-22-23(14-18)29-15-28-22/h2-11,14,21H,12-13,15H2,1H3,(H,26,27)/t21-/m0/s1
InChIKeyHICGNFYHYDFUSH-NRFANRHFSA-N
MW391.44 g/mol
LogP4.45
Rot. Bonds6

About N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-4-methylbenzamide

N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-4-methylbenzamide (PubChem CID 92865487) has the molecular formula C24H22FNO3 and a molecular weight of 391.44 g/mol. Its IUPAC name is N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-4-methylbenzamide
PubChem CID92865487
Molecular FormulaC24H22FNO3
Molecular Weight391.44 g/mol
Exact Mass391.16
IUPAC NameN-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H](Cc2ccc(F)cc2)Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H22FNO3/c1-16-2-7-19(8-3-16)24(27)26-21(12-17-4-9-20(25)10-5-17)13-18-6-11-22-23(14-18)29-15-28-22/h2-11,14,21H,12-13,15H2,1H3,(H,26,27)/t21-/m0/s1
InChIKeyHICGNFYHYDFUSH-NRFANRHFSA-N
XLogP4.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-propylurea
CID 46286195
N-[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-4-chlorobenzamide
CID 92865420
1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-phenylurea
CID 46286179
1-(1,3-benzodioxol-5-yl)-3-[1,3-bis(4-fluorophenyl)propan-2-yl]urea
CID 46286172
N-[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-4-ethoxybenzamide
CID 92865458
4-acetamido-N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]benzamide
CID 46286319
N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-2-phenoxyacetamide
CID 92865489
1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-(3-methoxyphenyl)urea
CID 46286178
N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(dimethylamino)benzamide
CID 46286295
3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 132893045
1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,4-difluorophenyl)urea
CID 46286156
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylbenzoyl)amino]thiourea
CID 4849056

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-4-methylbenzamide (CID 92865487) is N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@@H](Cc2ccc(F)cc2)Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-4-methylbenzamide?
The InChIKey is HICGNFYHYDFUSH-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22FNO3/c1-16-2-7-19(8-3-16)24(27)26-21(12-17-4-9-20(25)10-5-17)13-18-6-11-22-23(14-18)29-15-28-22/h2-11,14,21H,12-13,15H2,1H3,(H,26,27)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-4-methylbenzamide?
N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-4-methylbenzamide has a molecular weight of 391.44 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 92865487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).