3,4-difluoro-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide

C18H18F2N2O — CID 38117000

IUPAC3,4-difluoro-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(F)c(F)c2)ccc1N1CCCC1
InChIInChI=1S/C18H18F2N2O/c1-12-10-14(5-7-17(12)22-8-2-3-9-22)21-18(23)13-4-6-15(19)16(20)11-13/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,23)
InChIKeyBGIZODZFAJNDBY-UHFFFAOYSA-N
MW316.35 g/mol
LogP4.13
Rot. Bonds3

About 3,4-difluoro-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide

3,4-difluoro-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide (PubChem CID 38117000) has the molecular formula C18H18F2N2O and a molecular weight of 316.35 g/mol. Its IUPAC name is 3,4-difluoro-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide
PubChem CID38117000
Molecular FormulaC18H18F2N2O
Molecular Weight316.35 g/mol
Exact Mass316.14
IUPAC Name3,4-difluoro-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(F)c(F)c2)ccc1N1CCCC1
InChIInChI=1S/C18H18F2N2O/c1-12-10-14(5-7-17(12)22-8-2-3-9-22)21-18(23)13-4-6-15(19)16(20)11-13/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,23)
InChIKeyBGIZODZFAJNDBY-UHFFFAOYSA-N
XLogP4.13
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 37023704
3,4-difluoro-N-[4-methyl-3-(2-oxopiperidin-1-yl)phenyl]benzamide
CID 7687739
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 38117199
3-(2,2-dimethylpropanoylamino)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide
CID 38118120
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzamide
CID 833887
3,4-difluoro-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 53164633
N-(3,4-difluorophenyl)-8-oxo-8λ4-thia-1,9-diazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-5-carboxamide
CID 146311987
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 33237022
3,4-difluoro-N-(1-methylsulfonyl-2,3-dihydroindol-5-yl)benzamide
CID 112506190
[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2-methylphenyl]boronic acid
CID 18960619
3,4-difluoro-N-(4-methylsulfanylphenyl)benzamide
CID 9153618
3-methyl-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-morpholin-4-ylbenzamide
CID 131952772

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide?
The IUPAC name of 3,4-difluoro-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide (CID 38117000) is 3,4-difluoro-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide.
What is the SMILES notation for 3,4-difluoro-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide?
The canonical SMILES for 3,4-difluoro-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide is Cc1cc(NC(=O)c2ccc(F)c(F)c2)ccc1N1CCCC1.
What is the InChIKey of 3,4-difluoro-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide?
The InChIKey is BGIZODZFAJNDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O/c1-12-10-14(5-7-17(12)22-8-2-3-9-22)21-18(23)13-4-6-15(19)16(20)11-13/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,23).
What are the key properties of 3,4-difluoro-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide?
3,4-difluoro-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide has a molecular weight of 316.35 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide is sourced from PubChem (CID 38117000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).