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

C21H23F3N2O — CID 87641490

IUPAC2,3,6-trifluoro-5-methyl-N-(3-propan-2-ylphenyl)-4-pyrrolidin-1-ylbenzamide
SMILESCc1c(F)c(C(=O)Nc2cccc(C(C)C)c2)c(F)c(F)c1N1CCCC1
InChIInChI=1S/C21H23F3N2O/c1-12(2)14-7-6-8-15(11-14)25-21(27)16-17(22)13(3)20(19(24)18(16)23)26-9-4-5-10-26/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,25,27)
InChIKeyBVXLBKNEGWRPML-UHFFFAOYSA-N
MW376.42 g/mol
LogP5.39
Rot. Bonds4

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

2,3,6-trifluoro-5-methyl-N-(3-propan-2-ylphenyl)-4-pyrrolidin-1-ylbenzamide (PubChem CID 87641490) has the molecular formula C21H23F3N2O and a molecular weight of 376.42 g/mol. Its IUPAC name is 2,3,6-trifluoro-5-methyl-N-(3-propan-2-ylphenyl)-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name2,3,6-trifluoro-5-methyl-N-(3-propan-2-ylphenyl)-4-pyrrolidin-1-ylbenzamide
PubChem CID87641490
Molecular FormulaC21H23F3N2O
Molecular Weight376.42 g/mol
Exact Mass376.18
IUPAC Name2,3,6-trifluoro-5-methyl-N-(3-propan-2-ylphenyl)-4-pyrrolidin-1-ylbenzamide
SMILESCc1c(F)c(C(=O)Nc2cccc(C(C)C)c2)c(F)c(F)c1N1CCCC1
InChIInChI=1S/C21H23F3N2O/c1-12(2)14-7-6-8-15(11-14)25-21(27)16-17(22)13(3)20(19(24)18(16)23)26-9-4-5-10-26/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,25,27)
InChIKeyBVXLBKNEGWRPML-UHFFFAOYSA-N
XLogP5.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.42
LogP ≤ 55.39
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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Frequently Asked Questions

What is the IUPAC name of 2,3,6-trifluoro-5-methyl-N-(3-propan-2-ylphenyl)-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 2,3,6-trifluoro-5-methyl-N-(3-propan-2-ylphenyl)-4-pyrrolidin-1-ylbenzamide (CID 87641490) is 2,3,6-trifluoro-5-methyl-N-(3-propan-2-ylphenyl)-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 2,3,6-trifluoro-5-methyl-N-(3-propan-2-ylphenyl)-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 2,3,6-trifluoro-5-methyl-N-(3-propan-2-ylphenyl)-4-pyrrolidin-1-ylbenzamide is Cc1c(F)c(C(=O)Nc2cccc(C(C)C)c2)c(F)c(F)c1N1CCCC1.
What is the InChIKey of 2,3,6-trifluoro-5-methyl-N-(3-propan-2-ylphenyl)-4-pyrrolidin-1-ylbenzamide?
The InChIKey is BVXLBKNEGWRPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O/c1-12(2)14-7-6-8-15(11-14)25-21(27)16-17(22)13(3)20(19(24)18(16)23)26-9-4-5-10-26/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,25,27).
What are the key properties of 2,3,6-trifluoro-5-methyl-N-(3-propan-2-ylphenyl)-4-pyrrolidin-1-ylbenzamide?
2,3,6-trifluoro-5-methyl-N-(3-propan-2-ylphenyl)-4-pyrrolidin-1-ylbenzamide has a molecular weight of 376.42 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trifluoro-5-methyl-N-(3-propan-2-ylphenyl)-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 87641490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).