(4,4-difluoropiperidin-1-yl)-[(3R)-1-(4-dimethylphosphorylphenyl)sulfonylpiperidin-3-yl]methanone

C19H27F2N2O4PS — CID 162365255

IUPAC(4,4-difluoropiperidin-1-yl)-[(3R)-1-(4-dimethylphosphorylphenyl)sulfonylpiperidin-3-yl]methanone
SMILESCP(C)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(F)(F)CC3)C2)cc1
InChIInChI=1S/C19H27F2N2O4PS/c1-28(2,25)16-5-7-17(8-6-16)29(26,27)23-11-3-4-15(14-23)18(24)22-12-9-19(20,21)10-13-22/h5-8,15H,3-4,9-14H2,1-2H3/t15-/m1/s1
InChIKeyXFCPDMOQQLVDNZ-OAHLLOKOSA-N
MW448.47 g/mol
LogP2.59
Rot. Bonds4

About (4,4-difluoropiperidin-1-yl)-[(3R)-1-(4-dimethylphosphorylphenyl)sulfonylpiperidin-3-yl]methanone

(4,4-difluoropiperidin-1-yl)-[(3R)-1-(4-dimethylphosphorylphenyl)sulfonylpiperidin-3-yl]methanone (PubChem CID 162365255) has the molecular formula C19H27F2N2O4PS and a molecular weight of 448.47 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[(3R)-1-(4-dimethylphosphorylphenyl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[(3R)-1-(4-dimethylphosphorylphenyl)sulfonylpiperidin-3-yl]methanone
PubChem CID162365255
Molecular FormulaC19H27F2N2O4PS
Molecular Weight448.47 g/mol
Exact Mass448.14
IUPAC Name(4,4-difluoropiperidin-1-yl)-[(3R)-1-(4-dimethylphosphorylphenyl)sulfonylpiperidin-3-yl]methanone
SMILESCP(C)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(F)(F)CC3)C2)cc1
InChIInChI=1S/C19H27F2N2O4PS/c1-28(2,25)16-5-7-17(8-6-16)29(26,27)23-11-3-4-15(14-23)18(24)22-12-9-19(20,21)10-13-22/h5-8,15H,3-4,9-14H2,1-2H3/t15-/m1/s1
InChIKeyXFCPDMOQQLVDNZ-OAHLLOKOSA-N
XLogP2.59
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(3R)-1-(4-cyclopropylsulfonylphenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 166634326
[1-(3-bromophenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 175666686
[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 3236130
azepan-1-yl-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone
CID 41302489
azepan-1-yl-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 1090468
morpholin-4-yl-[1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone
CID 16605464
[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 2931612
[1-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 55406673
[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 40632286
[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119400137
[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 1090398
N-[4-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 41009001

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[(3R)-1-(4-dimethylphosphorylphenyl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[(3R)-1-(4-dimethylphosphorylphenyl)sulfonylpiperidin-3-yl]methanone (CID 162365255) is (4,4-difluoropiperidin-1-yl)-[(3R)-1-(4-dimethylphosphorylphenyl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[(3R)-1-(4-dimethylphosphorylphenyl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[(3R)-1-(4-dimethylphosphorylphenyl)sulfonylpiperidin-3-yl]methanone is CP(C)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(F)(F)CC3)C2)cc1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[(3R)-1-(4-dimethylphosphorylphenyl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is XFCPDMOQQLVDNZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H27F2N2O4PS/c1-28(2,25)16-5-7-17(8-6-16)29(26,27)23-11-3-4-15(14-23)18(24)22-12-9-19(20,21)10-13-22/h5-8,15H,3-4,9-14H2,1-2H3/t15-/m1/s1.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[(3R)-1-(4-dimethylphosphorylphenyl)sulfonylpiperidin-3-yl]methanone?
(4,4-difluoropiperidin-1-yl)-[(3R)-1-(4-dimethylphosphorylphenyl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 448.47 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[(3R)-1-(4-dimethylphosphorylphenyl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 162365255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).