N-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide

C18H18BrN7O — CID 90600711

IUPACN-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESO=C(Nc1cccc(Br)c1)C1CCCN(c2cc(-n3cncn3)ncn2)C1
InChIInChI=1S/C18H18BrN7O/c19-14-4-1-5-15(7-14)24-18(27)13-3-2-6-25(9-13)16-8-17(22-11-21-16)26-12-20-10-23-26/h1,4-5,7-8,10-13H,2-3,6,9H2,(H,24,27)
InChIKeyLEZOKLMWPBVPMY-UHFFFAOYSA-N
MW428.29 g/mol
LogP2.67
Rot. Bonds4

About N-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide

N-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 90600711) has the molecular formula C18H18BrN7O and a molecular weight of 428.29 g/mol. Its IUPAC name is N-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID90600711
Molecular FormulaC18H18BrN7O
Molecular Weight428.29 g/mol
Exact Mass427.08
IUPAC NameN-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESO=C(Nc1cccc(Br)c1)C1CCCN(c2cc(-n3cncn3)ncn2)C1
InChIInChI=1S/C18H18BrN7O/c19-14-4-1-5-15(7-14)24-18(27)13-3-2-6-25(9-13)16-8-17(22-11-21-16)26-12-20-10-23-26/h1,4-5,7-8,10-13H,2-3,6,9H2,(H,24,27)
InChIKeyLEZOKLMWPBVPMY-UHFFFAOYSA-N
XLogP2.67
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601068
N-(2,6-dimethylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600664
N-quinolin-6-yl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600858
N-(3-acetylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
CID 121168361
N-cyclopentyl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600584
N-(4-fluoro-3-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600702
1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 90600677
1-(6-pyrazol-1-ylpyrimidin-4-yl)-N-pyridin-4-ylpiperidine-3-carboxamide
CID 90520525
N-[4-(2-acetamidoethoxy)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600835
N-[(2,6-difluorophenyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600867
N-(3-fluorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600324
N-(2-phenoxyethyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 71810880

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of N-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide (CID 90600711) is N-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for N-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide is O=C(Nc1cccc(Br)c1)C1CCCN(c2cc(-n3cncn3)ncn2)C1.
What is the InChIKey of N-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is LEZOKLMWPBVPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN7O/c19-14-4-1-5-15(7-14)24-18(27)13-3-2-6-25(9-13)16-8-17(22-11-21-16)26-12-20-10-23-26/h1,4-5,7-8,10-13H,2-3,6,9H2,(H,24,27).
What are the key properties of N-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?
N-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 428.29 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 90600711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).