6-(1H-pyrazol-4-yl)-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline

C24H21F3N4O3S — CID 22031411

IUPAC6-(1H-pyrazol-4-yl)-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline
SMILESO=S(=O)(c1ccc(OC2CCN(c3ccnc4ccc(-c5cn[nH]c5)cc34)CC2)cc1)C(F)(F)F
InChIInChI=1S/C24H21F3N4O3S/c25-24(26,27)35(32,33)20-4-2-18(3-5-20)34-19-8-11-31(12-9-19)23-7-10-28-22-6-1-16(13-21(22)23)17-14-29-30-15-17/h1-7,10,13-15,19H,8-9,11-12H2,(H,29,30)
InChIKeyIUCIXMVUFTVYTF-UHFFFAOYSA-N
MW502.52 g/mol
LogP4.97
Rot. Bonds5

About 6-(1H-pyrazol-4-yl)-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline

6-(1H-pyrazol-4-yl)-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline (PubChem CID 22031411) has the molecular formula C24H21F3N4O3S and a molecular weight of 502.52 g/mol. Its IUPAC name is 6-(1H-pyrazol-4-yl)-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline.

Molecular Properties

Compound Name6-(1H-pyrazol-4-yl)-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline
PubChem CID22031411
Molecular FormulaC24H21F3N4O3S
Molecular Weight502.52 g/mol
Exact Mass502.13
IUPAC Name6-(1H-pyrazol-4-yl)-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline
SMILESO=S(=O)(c1ccc(OC2CCN(c3ccnc4ccc(-c5cn[nH]c5)cc34)CC2)cc1)C(F)(F)F
InChIInChI=1S/C24H21F3N4O3S/c25-24(26,27)35(32,33)20-4-2-18(3-5-20)34-19-8-11-31(12-9-19)23-7-10-28-22-6-1-16(13-21(22)23)17-14-29-30-15-17/h1-7,10,13-15,19H,8-9,11-12H2,(H,29,30)
InChIKeyIUCIXMVUFTVYTF-UHFFFAOYSA-N
XLogP4.97
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1H-pyrazol-4-yl)-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline?
The IUPAC name of 6-(1H-pyrazol-4-yl)-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline (CID 22031411) is 6-(1H-pyrazol-4-yl)-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline.
What is the SMILES notation for 6-(1H-pyrazol-4-yl)-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline?
The canonical SMILES for 6-(1H-pyrazol-4-yl)-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline is O=S(=O)(c1ccc(OC2CCN(c3ccnc4ccc(-c5cn[nH]c5)cc34)CC2)cc1)C(F)(F)F.
What is the InChIKey of 6-(1H-pyrazol-4-yl)-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline?
The InChIKey is IUCIXMVUFTVYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3S/c25-24(26,27)35(32,33)20-4-2-18(3-5-20)34-19-8-11-31(12-9-19)23-7-10-28-22-6-1-16(13-21(22)23)17-14-29-30-15-17/h1-7,10,13-15,19H,8-9,11-12H2,(H,29,30).
What are the key properties of 6-(1H-pyrazol-4-yl)-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline?
6-(1H-pyrazol-4-yl)-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline has a molecular weight of 502.52 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-pyrazol-4-yl)-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline is sourced from PubChem (CID 22031411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).