4-[1-(4-chlorophenyl)-2,2-difluoroethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine

C18H22ClF2N3O2S — CID 72548146

IUPAC4-[1-(4-chlorophenyl)-2,2-difluoroethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(C(c2ccc(Cl)cc2)C(F)F)CC1
InChIInChI=1S/C18H22ClF2N3O2S/c1-11-17(12(2)23-22-11)27(25,26)24-9-7-14(8-10-24)16(18(20)21)13-3-5-15(19)6-4-13/h3-6,14,16,18H,7-10H2,1-2H3,(H,22,23)
InChIKeyKSXBFKHWLTYGHZ-UHFFFAOYSA-N
MW417.91 g/mol
LogP4.13
Rot. Bonds5

About 4-[1-(4-chlorophenyl)-2,2-difluoroethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine

4-[1-(4-chlorophenyl)-2,2-difluoroethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine (PubChem CID 72548146) has the molecular formula C18H22ClF2N3O2S and a molecular weight of 417.91 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)-2,2-difluoroethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)-2,2-difluoroethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
PubChem CID72548146
Molecular FormulaC18H22ClF2N3O2S
Molecular Weight417.91 g/mol
Exact Mass417.11
IUPAC Name4-[1-(4-chlorophenyl)-2,2-difluoroethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(C(c2ccc(Cl)cc2)C(F)F)CC1
InChIInChI=1S/C18H22ClF2N3O2S/c1-11-17(12(2)23-22-11)27(25,26)24-9-7-14(8-10-24)16(18(20)21)13-3-5-15(19)6-4-13/h3-6,14,16,18H,7-10H2,1-2H3,(H,22,23)
InChIKeyKSXBFKHWLTYGHZ-UHFFFAOYSA-N
XLogP4.13
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.91
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)-2,2-difluoroethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The IUPAC name of 4-[1-(4-chlorophenyl)-2,2-difluoroethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine (CID 72548146) is 4-[1-(4-chlorophenyl)-2,2-difluoroethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine.
What is the SMILES notation for 4-[1-(4-chlorophenyl)-2,2-difluoroethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The canonical SMILES for 4-[1-(4-chlorophenyl)-2,2-difluoroethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine is Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(C(c2ccc(Cl)cc2)C(F)F)CC1.
What is the InChIKey of 4-[1-(4-chlorophenyl)-2,2-difluoroethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The InChIKey is KSXBFKHWLTYGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClF2N3O2S/c1-11-17(12(2)23-22-11)27(25,26)24-9-7-14(8-10-24)16(18(20)21)13-3-5-15(19)6-4-13/h3-6,14,16,18H,7-10H2,1-2H3,(H,22,23).
What are the key properties of 4-[1-(4-chlorophenyl)-2,2-difluoroethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
4-[1-(4-chlorophenyl)-2,2-difluoroethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine has a molecular weight of 417.91 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)-2,2-difluoroethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine is sourced from PubChem (CID 72548146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).