(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol

C22H35FN2OS — CID 7087430

IUPAC(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
SMILESC[C@@H]1C[C@H](OC[C@H](S)CN2CCN(c3ccc(F)cc3)CC2)CC(C)(C)C1
InChIInChI=1S/C22H35FN2OS/c1-17-12-20(14-22(2,3)13-17)26-16-21(27)15-24-8-10-25(11-9-24)19-6-4-18(23)5-7-19/h4-7,17,20-21,27H,8-16H2,1-3H3/t17-,20+,21-/m1/s1
InChIKeyBTIQAQKFOTYDAV-JRGCBEDISA-N
MW394.60 g/mol
LogP4.48
Rot. Bonds6

About (2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol

(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol (PubChem CID 7087430) has the molecular formula C22H35FN2OS and a molecular weight of 394.60 g/mol. Its IUPAC name is (2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol.

Molecular Properties

Compound Name(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
PubChem CID7087430
Molecular FormulaC22H35FN2OS
Molecular Weight394.60 g/mol
Exact Mass394.25
IUPAC Name(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
SMILESC[C@@H]1C[C@H](OC[C@H](S)CN2CCN(c3ccc(F)cc3)CC2)CC(C)(C)C1
InChIInChI=1S/C22H35FN2OS/c1-17-12-20(14-22(2,3)13-17)26-16-21(27)15-24-8-10-25(11-9-24)19-6-4-18(23)5-7-19/h4-7,17,20-21,27H,8-16H2,1-3H3/t17-,20+,21-/m1/s1
InChIKeyBTIQAQKFOTYDAV-JRGCBEDISA-N
XLogP4.48
TPSA15.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.60
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol?
The IUPAC name of (2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol (CID 7087430) is (2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol.
What is the SMILES notation for (2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol?
The canonical SMILES for (2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol is C[C@@H]1C[C@H](OC[C@H](S)CN2CCN(c3ccc(F)cc3)CC2)CC(C)(C)C1.
What is the InChIKey of (2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol?
The InChIKey is BTIQAQKFOTYDAV-JRGCBEDISA-N. The full InChI is InChI=1S/C22H35FN2OS/c1-17-12-20(14-22(2,3)13-17)26-16-21(27)15-24-8-10-25(11-9-24)19-6-4-18(23)5-7-19/h4-7,17,20-21,27H,8-16H2,1-3H3/t17-,20+,21-/m1/s1.
What are the key properties of (2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol?
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol has a molecular weight of 394.60 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol is sourced from PubChem (CID 7087430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).