3-bromo-4-ethoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide

C20H20BrF3N2O2 — CID 2067330

IUPAC3-bromo-4-ethoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESCCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1Br
InChIInChI=1S/C20H20BrF3N2O2/c1-2-28-18-8-5-13(11-15(18)21)19(27)25-16-12-14(20(22,23)24)6-7-17(16)26-9-3-4-10-26/h5-8,11-12H,2-4,9-10H2,1H3,(H,25,27)
InChIKeyPOFDZTCASYOGHF-UHFFFAOYSA-N
MW457.29 g/mol
LogP5.72
Rot. Bonds5

About 3-bromo-4-ethoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide

3-bromo-4-ethoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 2067330) has the molecular formula C20H20BrF3N2O2 and a molecular weight of 457.29 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
PubChem CID2067330
Molecular FormulaC20H20BrF3N2O2
Molecular Weight457.29 g/mol
Exact Mass456.07
IUPAC Name3-bromo-4-ethoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESCCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1Br
InChIInChI=1S/C20H20BrF3N2O2/c1-2-28-18-8-5-13(11-15(18)21)19(27)25-16-12-14(20(22,23)24)6-7-17(16)26-9-3-4-10-26/h5-8,11-12H,2-4,9-10H2,1H3,(H,25,27)
InChIKeyPOFDZTCASYOGHF-UHFFFAOYSA-N
XLogP5.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.29
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1395997
4-ethoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2093034
4-butan-2-yloxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 3795149
3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 5299498
3-bromo-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide
CID 2975568
4-methoxy-3-nitro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1421624
3-bromo-4-ethoxy-N-[2-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 4201717
4-(aminomethyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;dihydrochloride
CID 119828240
3-bromo-4-ethoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 2212911
4-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1421990
4-phenylmethoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2066084
N-[2-ethoxy-5-(trifluoromethyl)phenyl]-3,4-dimethoxybenzamide
CID 1251443

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-bromo-4-ethoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide (CID 2067330) is 3-bromo-4-ethoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-bromo-4-ethoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-bromo-4-ethoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide is CCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1Br.
What is the InChIKey of 3-bromo-4-ethoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is POFDZTCASYOGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrF3N2O2/c1-2-28-18-8-5-13(11-15(18)21)19(27)25-16-12-14(20(22,23)24)6-7-17(16)26-9-3-4-10-26/h5-8,11-12H,2-4,9-10H2,1H3,(H,25,27).
What are the key properties of 3-bromo-4-ethoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
3-bromo-4-ethoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 457.29 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 2067330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).