N-[2-(N-methoxy-C-methylcarbonimidoyl)-4-pyrimidin-2-yloxyphenyl]-N-(trifluoromethylsulfonyl)cyclohexanecarboxamide

C21H23F3N4O5S — CID 139704276

IUPACN-[2-(N-methoxy-C-methylcarbonimidoyl)-4-pyrimidin-2-yloxyphenyl]-N-(trifluoromethylsulfonyl)cyclohexanecarboxamide
SMILESCON=C(C)c1cc(Oc2ncccn2)ccc1N(C(=O)C1CCCCC1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H23F3N4O5S/c1-14(27-32-2)17-13-16(33-20-25-11-6-12-26-20)9-10-18(17)28(34(30,31)21(22,23)24)19(29)15-7-4-3-5-8-15/h6,9-13,15H,3-5,7-8H2,1-2H3
InChIKeyVUMNEPCTDDXQEP-UHFFFAOYSA-N
MW500.50 g/mol
LogP4.40
Rot. Bonds7

About N-[2-(N-methoxy-C-methylcarbonimidoyl)-4-pyrimidin-2-yloxyphenyl]-N-(trifluoromethylsulfonyl)cyclohexanecarboxamide

N-[2-(N-methoxy-C-methylcarbonimidoyl)-4-pyrimidin-2-yloxyphenyl]-N-(trifluoromethylsulfonyl)cyclohexanecarboxamide (PubChem CID 139704276) has the molecular formula C21H23F3N4O5S and a molecular weight of 500.50 g/mol. Its IUPAC name is N-[2-(N-methoxy-C-methylcarbonimidoyl)-4-pyrimidin-2-yloxyphenyl]-N-(trifluoromethylsulfonyl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-(N-methoxy-C-methylcarbonimidoyl)-4-pyrimidin-2-yloxyphenyl]-N-(trifluoromethylsulfonyl)cyclohexanecarboxamide
PubChem CID139704276
Molecular FormulaC21H23F3N4O5S
Molecular Weight500.50 g/mol
Exact Mass500.13
IUPAC NameN-[2-(N-methoxy-C-methylcarbonimidoyl)-4-pyrimidin-2-yloxyphenyl]-N-(trifluoromethylsulfonyl)cyclohexanecarboxamide
SMILESCON=C(C)c1cc(Oc2ncccn2)ccc1N(C(=O)C1CCCCC1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H23F3N4O5S/c1-14(27-32-2)17-13-16(33-20-25-11-6-12-26-20)9-10-18(17)28(34(30,31)21(22,23)24)19(29)15-7-4-3-5-8-15/h6,9-13,15H,3-5,7-8H2,1-2H3
InChIKeyVUMNEPCTDDXQEP-UHFFFAOYSA-N
XLogP4.40
TPSA111.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(N-methoxy-C-methylcarbonimidoyl)-4-pyrimidin-2-yloxyphenyl]-N-(trifluoromethylsulfonyl)cyclohexanecarboxamide?
The IUPAC name of N-[2-(N-methoxy-C-methylcarbonimidoyl)-4-pyrimidin-2-yloxyphenyl]-N-(trifluoromethylsulfonyl)cyclohexanecarboxamide (CID 139704276) is N-[2-(N-methoxy-C-methylcarbonimidoyl)-4-pyrimidin-2-yloxyphenyl]-N-(trifluoromethylsulfonyl)cyclohexanecarboxamide.
What is the SMILES notation for N-[2-(N-methoxy-C-methylcarbonimidoyl)-4-pyrimidin-2-yloxyphenyl]-N-(trifluoromethylsulfonyl)cyclohexanecarboxamide?
The canonical SMILES for N-[2-(N-methoxy-C-methylcarbonimidoyl)-4-pyrimidin-2-yloxyphenyl]-N-(trifluoromethylsulfonyl)cyclohexanecarboxamide is CON=C(C)c1cc(Oc2ncccn2)ccc1N(C(=O)C1CCCCC1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[2-(N-methoxy-C-methylcarbonimidoyl)-4-pyrimidin-2-yloxyphenyl]-N-(trifluoromethylsulfonyl)cyclohexanecarboxamide?
The InChIKey is VUMNEPCTDDXQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O5S/c1-14(27-32-2)17-13-16(33-20-25-11-6-12-26-20)9-10-18(17)28(34(30,31)21(22,23)24)19(29)15-7-4-3-5-8-15/h6,9-13,15H,3-5,7-8H2,1-2H3.
What are the key properties of N-[2-(N-methoxy-C-methylcarbonimidoyl)-4-pyrimidin-2-yloxyphenyl]-N-(trifluoromethylsulfonyl)cyclohexanecarboxamide?
N-[2-(N-methoxy-C-methylcarbonimidoyl)-4-pyrimidin-2-yloxyphenyl]-N-(trifluoromethylsulfonyl)cyclohexanecarboxamide has a molecular weight of 500.50 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-methoxy-C-methylcarbonimidoyl)-4-pyrimidin-2-yloxyphenyl]-N-(trifluoromethylsulfonyl)cyclohexanecarboxamide is sourced from PubChem (CID 139704276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).