N-(2,6-difluorophenyl)-4-[5-(N-hydroxy-C-methylcarbonimidoyl)-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxamide

C19H21F2N5O2S — CID 140688936

IUPACN-(2,6-difluorophenyl)-4-[5-(N-hydroxy-C-methylcarbonimidoyl)-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxamide
SMILESCSc1ncc(C(C)=NO)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1
InChIInChI=1S/C19H21F2N5O2S/c1-11(25-28)13-10-22-18(29-2)23-16(13)12-6-8-26(9-7-12)19(27)24-17-14(20)4-3-5-15(17)21/h3-5,10,12,28H,6-9H2,1-2H3,(H,24,27)
InChIKeyHSFJZRKGINYAQY-UHFFFAOYSA-N
MW421.47 g/mol
LogP4.09
Rot. Bonds4

About N-(2,6-difluorophenyl)-4-[5-(N-hydroxy-C-methylcarbonimidoyl)-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxamide

N-(2,6-difluorophenyl)-4-[5-(N-hydroxy-C-methylcarbonimidoyl)-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxamide (PubChem CID 140688936) has the molecular formula C19H21F2N5O2S and a molecular weight of 421.47 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-4-[5-(N-hydroxy-C-methylcarbonimidoyl)-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-4-[5-(N-hydroxy-C-methylcarbonimidoyl)-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxamide
PubChem CID140688936
Molecular FormulaC19H21F2N5O2S
Molecular Weight421.47 g/mol
Exact Mass421.14
IUPAC NameN-(2,6-difluorophenyl)-4-[5-(N-hydroxy-C-methylcarbonimidoyl)-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxamide
SMILESCSc1ncc(C(C)=NO)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1
InChIInChI=1S/C19H21F2N5O2S/c1-11(25-28)13-10-22-18(29-2)23-16(13)12-6-8-26(9-7-12)19(27)24-17-14(20)4-3-5-15(17)21/h3-5,10,12,28H,6-9H2,1-2H3,(H,24,27)
InChIKeyHSFJZRKGINYAQY-UHFFFAOYSA-N
XLogP4.09
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

4-[2-amino-5-[(E)-N-[(2,6-difluoro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
CID 118377948
N-(2,6-difluorophenyl)-4-[2-methyl-5-[C-methyl-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]pyrimidin-4-yl]piperidine-1-carboxamide
CID 154176354
N-(2,6-difluorophenyl)-4-[2-methyl-5-[C-methyl-N-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]pyrimidin-4-yl]piperidine-1-carboxamide
CID 154211625
4-[5-[(Z)-N-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]oxy]-C-methylcarbonimidoyl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
CID 118378207
N-(2,6-difluorophenyl)-4-[6-methyl-2-methylsulfanyl-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-oxazol-2-yl]pyrimidin-4-yl]piperidine-1-carboxamide
CID 118378139
4-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylic acid
CID 90101594
4-[2-amino-5-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
CID 118378472
N-(2,6-difluorophenyl)-4-[5-[1-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide
CID 118378183
N-(2,6-difluorophenyl)-4-[2,6-dimethyl-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidine-1-carboxamide
CID 118378122
N-(2,6-difluorophenyl)-4-pyrazin-2-yloxypiperidine-1-carboxamide
CID 71799286
N-(2,6-difluorophenyl)-4-[5-[1,1-difluoro-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide
CID 118378086
N-(2,6-difluorophenyl)-4-[5-[1-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methoxypyrimidin-4-yl]piperidine-1-carboxamide
CID 118378395

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-4-[5-(N-hydroxy-C-methylcarbonimidoyl)-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxamide?
The IUPAC name of N-(2,6-difluorophenyl)-4-[5-(N-hydroxy-C-methylcarbonimidoyl)-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxamide (CID 140688936) is N-(2,6-difluorophenyl)-4-[5-(N-hydroxy-C-methylcarbonimidoyl)-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-4-[5-(N-hydroxy-C-methylcarbonimidoyl)-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxamide?
The canonical SMILES for N-(2,6-difluorophenyl)-4-[5-(N-hydroxy-C-methylcarbonimidoyl)-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxamide is CSc1ncc(C(C)=NO)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1.
What is the InChIKey of N-(2,6-difluorophenyl)-4-[5-(N-hydroxy-C-methylcarbonimidoyl)-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxamide?
The InChIKey is HSFJZRKGINYAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5O2S/c1-11(25-28)13-10-22-18(29-2)23-16(13)12-6-8-26(9-7-12)19(27)24-17-14(20)4-3-5-15(17)21/h3-5,10,12,28H,6-9H2,1-2H3,(H,24,27).
What are the key properties of N-(2,6-difluorophenyl)-4-[5-(N-hydroxy-C-methylcarbonimidoyl)-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxamide?
N-(2,6-difluorophenyl)-4-[5-(N-hydroxy-C-methylcarbonimidoyl)-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxamide has a molecular weight of 421.47 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-4-[5-(N-hydroxy-C-methylcarbonimidoyl)-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxamide is sourced from PubChem (CID 140688936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).