2-[3-[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]carbamoylamino]pyrrolidin-1-yl]benzamide

C23H28F2N4O2 — CID 167825229

IUPAC2-[3-[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]carbamoylamino]pyrrolidin-1-yl]benzamide
SMILESCC(C)(C)C(NC(=O)NC1CCN(c2ccccc2C(N)=O)C1)c1ccc(F)cc1F
InChIInChI=1S/C23H28F2N4O2/c1-23(2,3)20(16-9-8-14(24)12-18(16)25)28-22(31)27-15-10-11-29(13-15)19-7-5-4-6-17(19)21(26)30/h4-9,12,15,20H,10-11,13H2,1-3H3,(H2,26,30)(H2,27,28,31)
InChIKeyLNTMCGBYXSOUEI-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.73
Rot. Bonds5

About 2-[3-[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]carbamoylamino]pyrrolidin-1-yl]benzamide

2-[3-[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]carbamoylamino]pyrrolidin-1-yl]benzamide (PubChem CID 167825229) has the molecular formula C23H28F2N4O2 and a molecular weight of 430.50 g/mol. Its IUPAC name is 2-[3-[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]carbamoylamino]pyrrolidin-1-yl]benzamide.

Molecular Properties

Compound Name2-[3-[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]carbamoylamino]pyrrolidin-1-yl]benzamide
PubChem CID167825229
Molecular FormulaC23H28F2N4O2
Molecular Weight430.50 g/mol
Exact Mass430.22
IUPAC Name2-[3-[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]carbamoylamino]pyrrolidin-1-yl]benzamide
SMILESCC(C)(C)C(NC(=O)NC1CCN(c2ccccc2C(N)=O)C1)c1ccc(F)cc1F
InChIInChI=1S/C23H28F2N4O2/c1-23(2,3)20(16-9-8-14(24)12-18(16)25)28-22(31)27-15-10-11-29(13-15)19-7-5-4-6-17(19)21(26)30/h4-9,12,15,20H,10-11,13H2,1-3H3,(H2,26,30)(H2,27,28,31)
InChIKeyLNTMCGBYXSOUEI-UHFFFAOYSA-N
XLogP3.73
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R)-3-[[(2S)-2-methylpentanoyl]amino]pyrrolidin-1-yl]benzamide
CID 97212587
1-[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea
CID 97227724
N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-hydroxy-3-methylbenzamide
CID 86896565
(2S)-2-[[(3S)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-2-phenylacetamide
CID 95322499
3-amino-N-[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]benzamide
CID 119816053
N-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-phenyloxamide
CID 95614867
5-[[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 124682768
1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea
CID 100859902
[1-(2-amino-4-fluorophenyl)pyrrolidin-3-yl]carbamic acid
CID 118296358
2-[3-(methylaminomethyl)pyrrolidin-1-yl]benzamide
CID 55167908
4-[[(3S)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide
CID 97307055
4-[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide
CID 75478044

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]carbamoylamino]pyrrolidin-1-yl]benzamide?
The IUPAC name of 2-[3-[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]carbamoylamino]pyrrolidin-1-yl]benzamide (CID 167825229) is 2-[3-[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]carbamoylamino]pyrrolidin-1-yl]benzamide.
What is the SMILES notation for 2-[3-[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]carbamoylamino]pyrrolidin-1-yl]benzamide?
The canonical SMILES for 2-[3-[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]carbamoylamino]pyrrolidin-1-yl]benzamide is CC(C)(C)C(NC(=O)NC1CCN(c2ccccc2C(N)=O)C1)c1ccc(F)cc1F.
What is the InChIKey of 2-[3-[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]carbamoylamino]pyrrolidin-1-yl]benzamide?
The InChIKey is LNTMCGBYXSOUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N4O2/c1-23(2,3)20(16-9-8-14(24)12-18(16)25)28-22(31)27-15-10-11-29(13-15)19-7-5-4-6-17(19)21(26)30/h4-9,12,15,20H,10-11,13H2,1-3H3,(H2,26,30)(H2,27,28,31).
What are the key properties of 2-[3-[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]carbamoylamino]pyrrolidin-1-yl]benzamide?
2-[3-[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]carbamoylamino]pyrrolidin-1-yl]benzamide has a molecular weight of 430.50 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]carbamoylamino]pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 167825229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).