1-[2-(fluoromethyl)phenyl]sulfonyl-4-(3-piperidin-4-yl-1H-pyrazol-5-yl)piperidine

C20H27FN4O2S — CID 166397913

IUPAC1-[2-(fluoromethyl)phenyl]sulfonyl-4-(3-piperidin-4-yl-1H-pyrazol-5-yl)piperidine
SMILESO=S(=O)(c1ccccc1CF)N1CCC(c2cc(C3CCNCC3)n[nH]2)CC1
InChIInChI=1S/C20H27FN4O2S/c21-14-17-3-1-2-4-20(17)28(26,27)25-11-7-16(8-12-25)19-13-18(23-24-19)15-5-9-22-10-6-15/h1-4,13,15-16,22H,5-12,14H2,(H,23,24)
InChIKeyIVBVPPMJWFZRFJ-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.91
Rot. Bonds5

About 1-[2-(fluoromethyl)phenyl]sulfonyl-4-(3-piperidin-4-yl-1H-pyrazol-5-yl)piperidine

1-[2-(fluoromethyl)phenyl]sulfonyl-4-(3-piperidin-4-yl-1H-pyrazol-5-yl)piperidine (PubChem CID 166397913) has the molecular formula C20H27FN4O2S and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[2-(fluoromethyl)phenyl]sulfonyl-4-(3-piperidin-4-yl-1H-pyrazol-5-yl)piperidine.

Molecular Properties

Compound Name1-[2-(fluoromethyl)phenyl]sulfonyl-4-(3-piperidin-4-yl-1H-pyrazol-5-yl)piperidine
PubChem CID166397913
Molecular FormulaC20H27FN4O2S
Molecular Weight406.53 g/mol
Exact Mass406.18
IUPAC Name1-[2-(fluoromethyl)phenyl]sulfonyl-4-(3-piperidin-4-yl-1H-pyrazol-5-yl)piperidine
SMILESO=S(=O)(c1ccccc1CF)N1CCC(c2cc(C3CCNCC3)n[nH]2)CC1
InChIInChI=1S/C20H27FN4O2S/c21-14-17-3-1-2-4-20(17)28(26,27)25-11-7-16(8-12-25)19-13-18(23-24-19)15-5-9-22-10-6-15/h1-4,13,15-16,22H,5-12,14H2,(H,23,24)
InChIKeyIVBVPPMJWFZRFJ-UHFFFAOYSA-N
XLogP2.91
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(fluoromethyl)phenyl]sulfonyl-4-(3-piperidin-4-yl-1H-pyrazol-5-yl)piperidine?
The IUPAC name of 1-[2-(fluoromethyl)phenyl]sulfonyl-4-(3-piperidin-4-yl-1H-pyrazol-5-yl)piperidine (CID 166397913) is 1-[2-(fluoromethyl)phenyl]sulfonyl-4-(3-piperidin-4-yl-1H-pyrazol-5-yl)piperidine.
What is the SMILES notation for 1-[2-(fluoromethyl)phenyl]sulfonyl-4-(3-piperidin-4-yl-1H-pyrazol-5-yl)piperidine?
The canonical SMILES for 1-[2-(fluoromethyl)phenyl]sulfonyl-4-(3-piperidin-4-yl-1H-pyrazol-5-yl)piperidine is O=S(=O)(c1ccccc1CF)N1CCC(c2cc(C3CCNCC3)n[nH]2)CC1.
What is the InChIKey of 1-[2-(fluoromethyl)phenyl]sulfonyl-4-(3-piperidin-4-yl-1H-pyrazol-5-yl)piperidine?
The InChIKey is IVBVPPMJWFZRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2S/c21-14-17-3-1-2-4-20(17)28(26,27)25-11-7-16(8-12-25)19-13-18(23-24-19)15-5-9-22-10-6-15/h1-4,13,15-16,22H,5-12,14H2,(H,23,24).
What are the key properties of 1-[2-(fluoromethyl)phenyl]sulfonyl-4-(3-piperidin-4-yl-1H-pyrazol-5-yl)piperidine?
1-[2-(fluoromethyl)phenyl]sulfonyl-4-(3-piperidin-4-yl-1H-pyrazol-5-yl)piperidine has a molecular weight of 406.53 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(fluoromethyl)phenyl]sulfonyl-4-(3-piperidin-4-yl-1H-pyrazol-5-yl)piperidine is sourced from PubChem (CID 166397913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).