N-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

C16H13BrF3N3O2 — CID 97258343

IUPACN-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCN(C(=O)c1ccc(C(F)(F)F)nc1)[C@@H](C(N)=O)c1cccc(Br)c1
InChIInChI=1S/C16H13BrF3N3O2/c1-23(13(14(21)24)9-3-2-4-11(17)7-9)15(25)10-5-6-12(22-8-10)16(18,19)20/h2-8,13H,1H3,(H2,21,24)/t13-/m1/s1
InChIKeyWDEVXKMTCOWWNJ-CYBMUJFWSA-N
MW416.20 g/mol
LogP3.16
Rot. Bonds4

About N-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

N-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 97258343) has the molecular formula C16H13BrF3N3O2 and a molecular weight of 416.20 g/mol. Its IUPAC name is N-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID97258343
Molecular FormulaC16H13BrF3N3O2
Molecular Weight416.20 g/mol
Exact Mass415.01
IUPAC NameN-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCN(C(=O)c1ccc(C(F)(F)F)nc1)[C@@H](C(N)=O)c1cccc(Br)c1
InChIInChI=1S/C16H13BrF3N3O2/c1-23(13(14(21)24)9-3-2-4-11(17)7-9)15(25)10-5-6-12(22-8-10)16(18,19)20/h2-8,13H,1H3,(H2,21,24)/t13-/m1/s1
InChIKeyWDEVXKMTCOWWNJ-CYBMUJFWSA-N
XLogP3.16
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.20
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (CID 97258343) is N-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is CN(C(=O)c1ccc(C(F)(F)F)nc1)[C@@H](C(N)=O)c1cccc(Br)c1.
What is the InChIKey of N-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is WDEVXKMTCOWWNJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H13BrF3N3O2/c1-23(13(14(21)24)9-3-2-4-11(17)7-9)15(25)10-5-6-12(22-8-10)16(18,19)20/h2-8,13H,1H3,(H2,21,24)/t13-/m1/s1.
What are the key properties of N-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 416.20 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 97258343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).