N-(4-bromo-3-methoxyphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide

C13H14BrF3N2O2 — CID 82861189

IUPACN-(4-bromo-3-methoxyphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCOc1cc(NC(=O)C2(C(F)(F)F)CCNC2)ccc1Br
InChIInChI=1S/C13H14BrF3N2O2/c1-21-10-6-8(2-3-9(10)14)19-11(20)12(13(15,16)17)4-5-18-7-12/h2-3,6,18H,4-5,7H2,1H3,(H,19,20)
InChIKeyCHQGIMOUCCLYEJ-UHFFFAOYSA-N
MW367.17 g/mol
LogP2.94
Rot. Bonds3

About N-(4-bromo-3-methoxyphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide

N-(4-bromo-3-methoxyphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 82861189) has the molecular formula C13H14BrF3N2O2 and a molecular weight of 367.17 g/mol. Its IUPAC name is N-(4-bromo-3-methoxyphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methoxyphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID82861189
Molecular FormulaC13H14BrF3N2O2
Molecular Weight367.17 g/mol
Exact Mass366.02
IUPAC NameN-(4-bromo-3-methoxyphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCOc1cc(NC(=O)C2(C(F)(F)F)CCNC2)ccc1Br
InChIInChI=1S/C13H14BrF3N2O2/c1-21-10-6-8(2-3-9(10)14)19-11(20)12(13(15,16)17)4-5-18-7-12/h2-3,6,18H,4-5,7H2,1H3,(H,19,20)
InChIKeyCHQGIMOUCCLYEJ-UHFFFAOYSA-N
XLogP2.94
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.17
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-fluoro-3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63720093
N-(3-fluoro-5-methylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 79049706
N-(3-hydroxyphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63710418
1-[(4-bromo-3-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 82860618
3-(trifluoromethyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 63719915
N-(1-methyl-6-oxo-3-pyridinyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63710039
N-(3-bromo-4-methoxyphenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106980846
4-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)oxane-4-carboxamide
CID 82867312
N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 82860120
N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63708573
N-(3-bromo-4-methylphenyl)-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119704619
N-(4-bromo-3-methylphenyl)-3-ethylpyrrolidine-3-carboxamide
CID 63140591

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methoxyphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(4-bromo-3-methoxyphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 82861189) is N-(4-bromo-3-methoxyphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methoxyphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(4-bromo-3-methoxyphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide is COc1cc(NC(=O)C2(C(F)(F)F)CCNC2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methoxyphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is CHQGIMOUCCLYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N2O2/c1-21-10-6-8(2-3-9(10)14)19-11(20)12(13(15,16)17)4-5-18-7-12/h2-3,6,18H,4-5,7H2,1H3,(H,19,20).
What are the key properties of N-(4-bromo-3-methoxyphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
N-(4-bromo-3-methoxyphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 367.17 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methoxyphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 82861189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).