[(3S)-3-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]-[[(1S,4R)-2-oxo-7-propan-2-yl-1-bicyclo[2.2.1]heptanyl]methyl]sulfanium

C22H31F3N3OS+ — CID 143499215

IUPAC[(3S)-3-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]-[[(1S,4R)-2-oxo-7-propan-2-yl-1-bicyclo[2.2.1]heptanyl]methyl]sulfanium
SMILESCC(C)C1[C@@H]2CC[C@@]1(C[SH+]N1CCN(c3ccc(C(F)(F)F)nc3)[C@@H](C)C1)C(=O)C2
InChIInChI=1S/C22H30F3N3OS/c1-14(2)20-16-6-7-21(20,19(29)10-16)13-30-27-8-9-28(15(3)12-27)17-4-5-18(26-11-17)22(23,24)25/h4-5,11,14-16,20H,6-10,12-13H2,1-3H3/p+1/t15-,16+,20?,21+/m0/s1
InChIKeyHXAUBFMZXLCDSB-PURFIHQRSA-O
MW442.57 g/mol
LogP3.98
Rot. Bonds5

About [(3S)-3-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]-[[(1S,4R)-2-oxo-7-propan-2-yl-1-bicyclo[2.2.1]heptanyl]methyl]sulfanium

[(3S)-3-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]-[[(1S,4R)-2-oxo-7-propan-2-yl-1-bicyclo[2.2.1]heptanyl]methyl]sulfanium (PubChem CID 143499215) has the molecular formula C22H31F3N3OS+ and a molecular weight of 442.57 g/mol. Its IUPAC name is [(3S)-3-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]-[[(1S,4R)-2-oxo-7-propan-2-yl-1-bicyclo[2.2.1]heptanyl]methyl]sulfanium.

Molecular Properties

Compound Name[(3S)-3-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]-[[(1S,4R)-2-oxo-7-propan-2-yl-1-bicyclo[2.2.1]heptanyl]methyl]sulfanium
PubChem CID143499215
Molecular FormulaC22H31F3N3OS+
Molecular Weight442.57 g/mol
Exact Mass442.21
IUPAC Name[(3S)-3-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]-[[(1S,4R)-2-oxo-7-propan-2-yl-1-bicyclo[2.2.1]heptanyl]methyl]sulfanium
SMILESCC(C)C1[C@@H]2CC[C@@]1(C[SH+]N1CCN(c3ccc(C(F)(F)F)nc3)[C@@H](C)C1)C(=O)C2
InChIInChI=1S/C22H30F3N3OS/c1-14(2)20-16-6-7-21(20,19(29)10-16)13-30-27-8-9-28(15(3)12-27)17-4-5-18(26-11-17)22(23,24)25/h4-5,11,14-16,20H,6-10,12-13H2,1-3H3/p+1/t15-,16+,20?,21+/m0/s1
InChIKeyHXAUBFMZXLCDSB-PURFIHQRSA-O
XLogP3.98
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]-[[(1S,4R)-2-oxo-7-propan-2-yl-1-bicyclo[2.2.1]heptanyl]methyl]sulfanium?
The IUPAC name of [(3S)-3-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]-[[(1S,4R)-2-oxo-7-propan-2-yl-1-bicyclo[2.2.1]heptanyl]methyl]sulfanium (CID 143499215) is [(3S)-3-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]-[[(1S,4R)-2-oxo-7-propan-2-yl-1-bicyclo[2.2.1]heptanyl]methyl]sulfanium.
What is the SMILES notation for [(3S)-3-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]-[[(1S,4R)-2-oxo-7-propan-2-yl-1-bicyclo[2.2.1]heptanyl]methyl]sulfanium?
The canonical SMILES for [(3S)-3-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]-[[(1S,4R)-2-oxo-7-propan-2-yl-1-bicyclo[2.2.1]heptanyl]methyl]sulfanium is CC(C)C1[C@@H]2CC[C@@]1(C[SH+]N1CCN(c3ccc(C(F)(F)F)nc3)[C@@H](C)C1)C(=O)C2.
What is the InChIKey of [(3S)-3-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]-[[(1S,4R)-2-oxo-7-propan-2-yl-1-bicyclo[2.2.1]heptanyl]methyl]sulfanium?
The InChIKey is HXAUBFMZXLCDSB-PURFIHQRSA-O. The full InChI is InChI=1S/C22H30F3N3OS/c1-14(2)20-16-6-7-21(20,19(29)10-16)13-30-27-8-9-28(15(3)12-27)17-4-5-18(26-11-17)22(23,24)25/h4-5,11,14-16,20H,6-10,12-13H2,1-3H3/p+1/t15-,16+,20?,21+/m0/s1.
What are the key properties of [(3S)-3-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]-[[(1S,4R)-2-oxo-7-propan-2-yl-1-bicyclo[2.2.1]heptanyl]methyl]sulfanium?
[(3S)-3-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]-[[(1S,4R)-2-oxo-7-propan-2-yl-1-bicyclo[2.2.1]heptanyl]methyl]sulfanium has a molecular weight of 442.57 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]-[[(1S,4R)-2-oxo-7-propan-2-yl-1-bicyclo[2.2.1]heptanyl]methyl]sulfanium is sourced from PubChem (CID 143499215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).