N-(3-propan-2-ylphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide

C21H23F3N2O — CID 25175635

IUPACN-(3-propan-2-ylphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide
SMILESCC(C)c1cccc(NC(=O)c2ccc(N3CCCC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C21H23F3N2O/c1-14(2)15-6-5-7-17(12-15)25-20(27)16-8-9-19(26-10-3-4-11-26)18(13-16)21(22,23)24/h5-9,12-14H,3-4,10-11H2,1-2H3,(H,25,27)
InChIKeyWITPDKRAOQLDAQ-UHFFFAOYSA-N
MW376.42 g/mol
LogP5.68
Rot. Bonds4

About N-(3-propan-2-ylphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide

N-(3-propan-2-ylphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide (PubChem CID 25175635) has the molecular formula C21H23F3N2O and a molecular weight of 376.42 g/mol. Its IUPAC name is N-(3-propan-2-ylphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-propan-2-ylphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide
PubChem CID25175635
Molecular FormulaC21H23F3N2O
Molecular Weight376.42 g/mol
Exact Mass376.18
IUPAC NameN-(3-propan-2-ylphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide
SMILESCC(C)c1cccc(NC(=O)c2ccc(N3CCCC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C21H23F3N2O/c1-14(2)15-6-5-7-17(12-15)25-20(27)16-8-9-19(26-10-3-4-11-26)18(13-16)21(22,23)24/h5-9,12-14H,3-4,10-11H2,1-2H3,(H,25,27)
InChIKeyWITPDKRAOQLDAQ-UHFFFAOYSA-N
XLogP5.68
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 ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-propan-2-ylphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(3-propan-2-ylphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide (CID 25175635) is N-(3-propan-2-ylphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3-propan-2-ylphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-propan-2-ylphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide is CC(C)c1cccc(NC(=O)c2ccc(N3CCCC3)c(C(F)(F)F)c2)c1.
What is the InChIKey of N-(3-propan-2-ylphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide?
The InChIKey is WITPDKRAOQLDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O/c1-14(2)15-6-5-7-17(12-15)25-20(27)16-8-9-19(26-10-3-4-11-26)18(13-16)21(22,23)24/h5-9,12-14H,3-4,10-11H2,1-2H3,(H,25,27).
What are the key properties of N-(3-propan-2-ylphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide?
N-(3-propan-2-ylphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide has a molecular weight of 376.42 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-propan-2-ylphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 25175635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).