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

C18H17FN8O3 — CID 90600702

IUPACN-(4-fluoro-3-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(F)c([N+](=O)[O-])c1)C1CCCN(c2cc(-n3cncn3)ncn2)C1
InChIInChI=1S/C18H17FN8O3/c19-14-4-3-13(6-15(14)27(29)30)24-18(28)12-2-1-5-25(8-12)16-7-17(22-10-21-16)26-11-20-9-23-26/h3-4,6-7,9-12H,1-2,5,8H2,(H,24,28)
InChIKeyKFLNCCHTLBUCRH-UHFFFAOYSA-N
MW412.39 g/mol
LogP1.96
Rot. Bonds5

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

N-(4-fluoro-3-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 90600702) has the molecular formula C18H17FN8O3 and a molecular weight of 412.39 g/mol. Its IUPAC name is N-(4-fluoro-3-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-3-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID90600702
Molecular FormulaC18H17FN8O3
Molecular Weight412.39 g/mol
Exact Mass412.14
IUPAC NameN-(4-fluoro-3-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(F)c([N+](=O)[O-])c1)C1CCCN(c2cc(-n3cncn3)ncn2)C1
InChIInChI=1S/C18H17FN8O3/c19-14-4-3-13(6-15(14)27(29)30)24-18(28)12-2-1-5-25(8-12)16-7-17(22-10-21-16)26-11-20-9-23-26/h3-4,6-7,9-12H,1-2,5,8H2,(H,24,28)
InChIKeyKFLNCCHTLBUCRH-UHFFFAOYSA-N
XLogP1.96
TPSA131.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-3-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600453
N-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600711
N-quinolin-6-yl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600858
N-(2,6-dimethylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600664
N-cyclopentyl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600584
N-[(2,6-difluorophenyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600867
N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 71810832
1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 90600677
N-[4-(2-acetamidoethoxy)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600835
(3S)-N-[2-(4-chlorophenyl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 97428720
N-(4-chloro-3-nitrophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519386
N-(4-fluoro-3-nitrophenyl)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121070559

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of N-(4-fluoro-3-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide (CID 90600702) is N-(4-fluoro-3-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-(4-fluoro-3-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for N-(4-fluoro-3-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide is O=C(Nc1ccc(F)c([N+](=O)[O-])c1)C1CCCN(c2cc(-n3cncn3)ncn2)C1.
What is the InChIKey of N-(4-fluoro-3-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is KFLNCCHTLBUCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN8O3/c19-14-4-3-13(6-15(14)27(29)30)24-18(28)12-2-1-5-25(8-12)16-7-17(22-10-21-16)26-11-20-9-23-26/h3-4,6-7,9-12H,1-2,5,8H2,(H,24,28).
What are the key properties of N-(4-fluoro-3-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?
N-(4-fluoro-3-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 412.39 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 90600702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).