[(3R,4R)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium

C22H22F3N4O2S+ — CID 24916926

IUPAC[(3R,4R)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium
SMILESCS(=O)(=O)c1cccc(-c2cc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H]([NH3+])C3)ncn2)c1
InChIInChI=1S/C22H21F3N4O2S/c1-32(30,31)14-4-2-3-13(7-14)21-10-22(28-12-27-21)29-6-5-15(20(26)11-29)16-8-18(24)19(25)9-17(16)23/h2-4,7-10,12,15,20H,5-6,11,26H2,1H3/p+1/t15-,20+/m1/s1
InChIKeyGOBIXGZJSMAOFV-QRWLVFNGSA-O
MW463.51 g/mol
LogP2.57
Rot. Bonds4

About [(3R,4R)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium

[(3R,4R)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium (PubChem CID 24916926) has the molecular formula C22H22F3N4O2S+ and a molecular weight of 463.51 g/mol. Its IUPAC name is [(3R,4R)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium.

Molecular Properties

Compound Name[(3R,4R)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium
PubChem CID24916926
Molecular FormulaC22H22F3N4O2S+
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC Name[(3R,4R)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium
SMILESCS(=O)(=O)c1cccc(-c2cc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H]([NH3+])C3)ncn2)c1
InChIInChI=1S/C22H21F3N4O2S/c1-32(30,31)14-4-2-3-13(7-14)21-10-22(28-12-27-21)29-6-5-15(20(26)11-29)16-8-18(24)19(25)9-17(16)23/h2-4,7-10,12,15,20H,5-6,11,26H2,1H3/p+1/t15-,20+/m1/s1
InChIKeyGOBIXGZJSMAOFV-QRWLVFNGSA-O
XLogP2.57
TPSA90.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium?
The IUPAC name of [(3R,4R)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium (CID 24916926) is [(3R,4R)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium.
What is the SMILES notation for [(3R,4R)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium?
The canonical SMILES for [(3R,4R)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium is CS(=O)(=O)c1cccc(-c2cc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H]([NH3+])C3)ncn2)c1.
What is the InChIKey of [(3R,4R)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium?
The InChIKey is GOBIXGZJSMAOFV-QRWLVFNGSA-O. The full InChI is InChI=1S/C22H21F3N4O2S/c1-32(30,31)14-4-2-3-13(7-14)21-10-22(28-12-27-21)29-6-5-15(20(26)11-29)16-8-18(24)19(25)9-17(16)23/h2-4,7-10,12,15,20H,5-6,11,26H2,1H3/p+1/t15-,20+/m1/s1.
What are the key properties of [(3R,4R)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium?
[(3R,4R)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium has a molecular weight of 463.51 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium is sourced from PubChem (CID 24916926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).