4-(3,5-difluoro-4-methoxyphenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine

C17H21F2N3O4S — CID 72550009

IUPAC4-(3,5-difluoro-4-methoxyphenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
SMILESCOc1c(F)cc(OC2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)cc1F
InChIInChI=1S/C17H21F2N3O4S/c1-10-17(11(2)21-20-10)27(23,24)22-6-4-12(5-7-22)26-13-8-14(18)16(25-3)15(19)9-13/h8-9,12H,4-7H2,1-3H3,(H,20,21)
InChIKeyHZCQBHWDPPWYJG-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.55
Rot. Bonds5

About 4-(3,5-difluoro-4-methoxyphenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine

4-(3,5-difluoro-4-methoxyphenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine (PubChem CID 72550009) has the molecular formula C17H21F2N3O4S and a molecular weight of 401.44 g/mol. Its IUPAC name is 4-(3,5-difluoro-4-methoxyphenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine.

Molecular Properties

Compound Name4-(3,5-difluoro-4-methoxyphenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
PubChem CID72550009
Molecular FormulaC17H21F2N3O4S
Molecular Weight401.44 g/mol
Exact Mass401.12
IUPAC Name4-(3,5-difluoro-4-methoxyphenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
SMILESCOc1c(F)cc(OC2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)cc1F
InChIInChI=1S/C17H21F2N3O4S/c1-10-17(11(2)21-20-10)27(23,24)22-6-4-12(5-7-22)26-13-8-14(18)16(25-3)15(19)9-13/h8-9,12H,4-7H2,1-3H3,(H,20,21)
InChIKeyHZCQBHWDPPWYJG-UHFFFAOYSA-N
XLogP2.55
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-phenoxypiperidine
CID 90025029
4-(2,4-dichlorophenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
CID 72549322
2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]oxyethanamine
CID 82692274
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-pyrrol-1-ylpiperidine
CID 110721365
3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrazole
CID 4736860
N-cyclopropyl-N-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]-6-methoxypyrimidin-4-amine
CID 126891157
N-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]methanesulfonamide
CID 60705530
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylsulfonylpiperazine
CID 60700150
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(1H-imidazol-2-yl)piperidine
CID 110725900
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylpiperidin-3-ol
CID 103914983
1-(2,4-difluorophenyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 113079952
4-[(4-chlorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
CID 86704291

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluoro-4-methoxyphenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The IUPAC name of 4-(3,5-difluoro-4-methoxyphenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine (CID 72550009) is 4-(3,5-difluoro-4-methoxyphenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine.
What is the SMILES notation for 4-(3,5-difluoro-4-methoxyphenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The canonical SMILES for 4-(3,5-difluoro-4-methoxyphenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine is COc1c(F)cc(OC2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)cc1F.
What is the InChIKey of 4-(3,5-difluoro-4-methoxyphenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The InChIKey is HZCQBHWDPPWYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O4S/c1-10-17(11(2)21-20-10)27(23,24)22-6-4-12(5-7-22)26-13-8-14(18)16(25-3)15(19)9-13/h8-9,12H,4-7H2,1-3H3,(H,20,21).
What are the key properties of 4-(3,5-difluoro-4-methoxyphenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
4-(3,5-difluoro-4-methoxyphenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine has a molecular weight of 401.44 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluoro-4-methoxyphenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine is sourced from PubChem (CID 72550009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).