2-(3-bromophenyl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclopropane-1-carboxamide

C16H12BrF3N2O2 — CID 49161237

IUPAC2-(3-bromophenyl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)c[nH]c1=O)C1CC1c1cccc(Br)c1
InChIInChI=1S/C16H12BrF3N2O2/c17-10-3-1-2-8(4-10)11-6-12(11)14(23)22-13-5-9(16(18,19)20)7-21-15(13)24/h1-5,7,11-12H,6H2,(H,21,24)(H,22,23)
InChIKeyLLNNILRGAQIXCC-UHFFFAOYSA-N
MW401.18 g/mol
LogP3.90
Rot. Bonds3

About 2-(3-bromophenyl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclopropane-1-carboxamide

2-(3-bromophenyl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclopropane-1-carboxamide (PubChem CID 49161237) has the molecular formula C16H12BrF3N2O2 and a molecular weight of 401.18 g/mol. Its IUPAC name is 2-(3-bromophenyl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-(3-bromophenyl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclopropane-1-carboxamide
PubChem CID49161237
Molecular FormulaC16H12BrF3N2O2
Molecular Weight401.18 g/mol
Exact Mass400.00
IUPAC Name2-(3-bromophenyl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)c[nH]c1=O)C1CC1c1cccc(Br)c1
InChIInChI=1S/C16H12BrF3N2O2/c17-10-3-1-2-8(4-10)11-6-12(11)14(23)22-13-5-9(16(18,19)20)7-21-15(13)24/h1-5,7,11-12H,6H2,(H,21,24)(H,22,23)
InChIKeyLLNNILRGAQIXCC-UHFFFAOYSA-N
XLogP3.90
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.18
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of 2-(3-bromophenyl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclopropane-1-carboxamide (CID 49161237) is 2-(3-bromophenyl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-(3-bromophenyl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-(3-bromophenyl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclopropane-1-carboxamide is O=C(Nc1cc(C(F)(F)F)c[nH]c1=O)C1CC1c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is LLNNILRGAQIXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3N2O2/c17-10-3-1-2-8(4-10)11-6-12(11)14(23)22-13-5-9(16(18,19)20)7-21-15(13)24/h1-5,7,11-12H,6H2,(H,21,24)(H,22,23).
What are the key properties of 2-(3-bromophenyl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclopropane-1-carboxamide?
2-(3-bromophenyl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 401.18 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 49161237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).