N-(2,6-difluorophenyl)-4-[5-[(Z)-N-hydroxy-C-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]carbonimidoyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide

C25H23F5N6O3 — CID 118378092

IUPACN-(2,6-difluorophenyl)-4-[5-[(Z)-N-hydroxy-C-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]carbonimidoyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide
SMILESCc1ncc(/C(COc2cccc(C(F)(F)F)n2)=N/O)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1
InChIInChI=1S/C25H23F5N6O3/c1-14-31-12-16(19(35-38)13-39-21-7-3-6-20(33-21)25(28,29)30)22(32-14)15-8-10-36(11-9-15)24(37)34-23-17(26)4-2-5-18(23)27/h2-7,12,15,38H,8-11,13H2,1H3,(H,34,37)/b35-19+
InChIKeyLROBKZGSQUBVKJ-XZYGTATASA-N
MW550.49 g/mol
LogP5.15
Rot. Bonds6

About N-(2,6-difluorophenyl)-4-[5-[(Z)-N-hydroxy-C-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]carbonimidoyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide

N-(2,6-difluorophenyl)-4-[5-[(Z)-N-hydroxy-C-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]carbonimidoyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide (PubChem CID 118378092) has the molecular formula C25H23F5N6O3 and a molecular weight of 550.49 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-4-[5-[(Z)-N-hydroxy-C-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]carbonimidoyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-4-[5-[(Z)-N-hydroxy-C-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]carbonimidoyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide
PubChem CID118378092
Molecular FormulaC25H23F5N6O3
Molecular Weight550.49 g/mol
Exact Mass550.18
IUPAC NameN-(2,6-difluorophenyl)-4-[5-[(Z)-N-hydroxy-C-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]carbonimidoyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide
SMILESCc1ncc(/C(COc2cccc(C(F)(F)F)n2)=N/O)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1
InChIInChI=1S/C25H23F5N6O3/c1-14-31-12-16(19(35-38)13-39-21-7-3-6-20(33-21)25(28,29)30)22(32-14)15-8-10-36(11-9-15)24(37)34-23-17(26)4-2-5-18(23)27/h2-7,12,15,38H,8-11,13H2,1H3,(H,34,37)/b35-19+
InChIKeyLROBKZGSQUBVKJ-XZYGTATASA-N
XLogP5.15
TPSA112.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.49
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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-(2,6-difluorophenyl)-4-[5-[(Z)-N-hydroxy-C-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]carbonimidoyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide?
The IUPAC name of N-(2,6-difluorophenyl)-4-[5-[(Z)-N-hydroxy-C-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]carbonimidoyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide (CID 118378092) is N-(2,6-difluorophenyl)-4-[5-[(Z)-N-hydroxy-C-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]carbonimidoyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-4-[5-[(Z)-N-hydroxy-C-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]carbonimidoyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide?
The canonical SMILES for N-(2,6-difluorophenyl)-4-[5-[(Z)-N-hydroxy-C-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]carbonimidoyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide is Cc1ncc(/C(COc2cccc(C(F)(F)F)n2)=N/O)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1.
What is the InChIKey of N-(2,6-difluorophenyl)-4-[5-[(Z)-N-hydroxy-C-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]carbonimidoyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide?
The InChIKey is LROBKZGSQUBVKJ-XZYGTATASA-N. The full InChI is InChI=1S/C25H23F5N6O3/c1-14-31-12-16(19(35-38)13-39-21-7-3-6-20(33-21)25(28,29)30)22(32-14)15-8-10-36(11-9-15)24(37)34-23-17(26)4-2-5-18(23)27/h2-7,12,15,38H,8-11,13H2,1H3,(H,34,37)/b35-19+.
What are the key properties of N-(2,6-difluorophenyl)-4-[5-[(Z)-N-hydroxy-C-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]carbonimidoyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide?
N-(2,6-difluorophenyl)-4-[5-[(Z)-N-hydroxy-C-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]carbonimidoyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide has a molecular weight of 550.49 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-4-[5-[(Z)-N-hydroxy-C-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]carbonimidoyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide is sourced from PubChem (CID 118378092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).