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

C21H23F3N2O2 — CID 25175780

IUPACN-(3-propan-2-yloxyphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide
SMILESCC(C)Oc1cccc(NC(=O)c2ccc(N3CCCC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C21H23F3N2O2/c1-14(2)28-17-7-5-6-16(13-17)25-20(27)15-8-9-19(26-10-3-4-11-26)18(12-15)21(22,23)24/h5-9,12-14H,3-4,10-11H2,1-2H3,(H,25,27)
InChIKeyINTVALPMLGGYMJ-UHFFFAOYSA-N
MW392.42 g/mol
LogP5.35
Rot. Bonds5

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

N-(3-propan-2-yloxyphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide (PubChem CID 25175780) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is N-(3-propan-2-yloxyphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-propan-2-yloxyphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide
PubChem CID25175780
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC NameN-(3-propan-2-yloxyphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide
SMILESCC(C)Oc1cccc(NC(=O)c2ccc(N3CCCC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C21H23F3N2O2/c1-14(2)28-17-7-5-6-16(13-17)25-20(27)15-8-9-19(26-10-3-4-11-26)18(12-15)21(22,23)24/h5-9,12-14H,3-4,10-11H2,1-2H3,(H,25,27)
InChIKeyINTVALPMLGGYMJ-UHFFFAOYSA-N
XLogP5.35
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.42
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-propan-2-yloxyphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(3-propan-2-yloxyphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide (CID 25175780) is N-(3-propan-2-yloxyphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3-propan-2-yloxyphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-propan-2-yloxyphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide is CC(C)Oc1cccc(NC(=O)c2ccc(N3CCCC3)c(C(F)(F)F)c2)c1.
What is the InChIKey of N-(3-propan-2-yloxyphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide?
The InChIKey is INTVALPMLGGYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2/c1-14(2)28-17-7-5-6-16(13-17)25-20(27)15-8-9-19(26-10-3-4-11-26)18(12-15)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-yloxyphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide?
N-(3-propan-2-yloxyphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide has a molecular weight of 392.42 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-propan-2-yloxyphenyl)-4-pyrrolidin-1-yl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 25175780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).