2,3,6-trifluoro-N-(3-fluorophenyl)-5-methyl-4-pyrrolidin-1-ylbenzamide

C18H16F4N2O — CID 87640477

IUPAC2,3,6-trifluoro-N-(3-fluorophenyl)-5-methyl-4-pyrrolidin-1-ylbenzamide
SMILESCc1c(F)c(C(=O)Nc2cccc(F)c2)c(F)c(F)c1N1CCCC1
InChIInChI=1S/C18H16F4N2O/c1-10-14(20)13(18(25)23-12-6-4-5-11(19)9-12)15(21)16(22)17(10)24-7-2-3-8-24/h4-6,9H,2-3,7-8H2,1H3,(H,23,25)
InChIKeyKZEXXZVXDIIIPW-UHFFFAOYSA-N
MW352.33 g/mol
LogP4.40
Rot. Bonds3

About 2,3,6-trifluoro-N-(3-fluorophenyl)-5-methyl-4-pyrrolidin-1-ylbenzamide

2,3,6-trifluoro-N-(3-fluorophenyl)-5-methyl-4-pyrrolidin-1-ylbenzamide (PubChem CID 87640477) has the molecular formula C18H16F4N2O and a molecular weight of 352.33 g/mol. Its IUPAC name is 2,3,6-trifluoro-N-(3-fluorophenyl)-5-methyl-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name2,3,6-trifluoro-N-(3-fluorophenyl)-5-methyl-4-pyrrolidin-1-ylbenzamide
PubChem CID87640477
Molecular FormulaC18H16F4N2O
Molecular Weight352.33 g/mol
Exact Mass352.12
IUPAC Name2,3,6-trifluoro-N-(3-fluorophenyl)-5-methyl-4-pyrrolidin-1-ylbenzamide
SMILESCc1c(F)c(C(=O)Nc2cccc(F)c2)c(F)c(F)c1N1CCCC1
InChIInChI=1S/C18H16F4N2O/c1-10-14(20)13(18(25)23-12-6-4-5-11(19)9-12)15(21)16(22)17(10)24-7-2-3-8-24/h4-6,9H,2-3,7-8H2,1H3,(H,23,25)
InChIKeyKZEXXZVXDIIIPW-UHFFFAOYSA-N
XLogP4.40
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,3,5,6-tetrafluoro-1-N,4-N-bis(3-fluorophenyl)benzene-1,4-dicarboxamide
CID 3094065
N-(3-fluorophenyl)-4-pyrrolidin-1-ylbenzamide
CID 110295195
N-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 6469622
N-(3-fluorophenyl)-3-(pyrrolidine-1-carbonyl)benzamide
CID 109051768
N-[3-[(3-fluorophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
CID 46326390
3-(azepane-1-carbonyl)-N-(3-fluorophenyl)benzamide
CID 109056732
N-[3-[(3-fluorophenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide
CID 46326527
(2S)-2-(azepan-1-yl)-N-(3-fluorophenyl)propanamide
CID 9249876
N-(3-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 43582601
2-(azepan-1-yl)-N-(3-fluorophenyl)propanamide
CID 46630888
N-(3-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)benzamide
CID 19062870
N-(3-fluorophenyl)-6-(pyrrolidine-1-carbonyl)pyridine-2-carboxamide
CID 109094901

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trifluoro-N-(3-fluorophenyl)-5-methyl-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 2,3,6-trifluoro-N-(3-fluorophenyl)-5-methyl-4-pyrrolidin-1-ylbenzamide (CID 87640477) is 2,3,6-trifluoro-N-(3-fluorophenyl)-5-methyl-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 2,3,6-trifluoro-N-(3-fluorophenyl)-5-methyl-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 2,3,6-trifluoro-N-(3-fluorophenyl)-5-methyl-4-pyrrolidin-1-ylbenzamide is Cc1c(F)c(C(=O)Nc2cccc(F)c2)c(F)c(F)c1N1CCCC1.
What is the InChIKey of 2,3,6-trifluoro-N-(3-fluorophenyl)-5-methyl-4-pyrrolidin-1-ylbenzamide?
The InChIKey is KZEXXZVXDIIIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N2O/c1-10-14(20)13(18(25)23-12-6-4-5-11(19)9-12)15(21)16(22)17(10)24-7-2-3-8-24/h4-6,9H,2-3,7-8H2,1H3,(H,23,25).
What are the key properties of 2,3,6-trifluoro-N-(3-fluorophenyl)-5-methyl-4-pyrrolidin-1-ylbenzamide?
2,3,6-trifluoro-N-(3-fluorophenyl)-5-methyl-4-pyrrolidin-1-ylbenzamide has a molecular weight of 352.33 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trifluoro-N-(3-fluorophenyl)-5-methyl-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 87640477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).