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

C22H35FN2O2 — CID 1036662

IUPAC(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
SMILESC[C@@H]1C[C@H](OC[C@H](O)CN2CCN(c3ccccc3F)CC2)CC(C)(C)C1
InChIInChI=1S/C22H35FN2O2/c1-17-12-19(14-22(2,3)13-17)27-16-18(26)15-24-8-10-25(11-9-24)21-7-5-4-6-20(21)23/h4-7,17-19,26H,8-16H2,1-3H3/t17-,18-,19+/m1/s1
InChIKeyGFQKJOYOOVSYKW-QRVBRYPASA-N
MW378.53 g/mol
LogP3.54
Rot. Bonds6

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

(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol (PubChem CID 1036662) has the molecular formula C22H35FN2O2 and a molecular weight of 378.53 g/mol. Its IUPAC name is (2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
PubChem CID1036662
Molecular FormulaC22H35FN2O2
Molecular Weight378.53 g/mol
Exact Mass378.27
IUPAC Name(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
SMILESC[C@@H]1C[C@H](OC[C@H](O)CN2CCN(c3ccccc3F)CC2)CC(C)(C)C1
InChIInChI=1S/C22H35FN2O2/c1-17-12-19(14-22(2,3)13-17)27-16-18(26)15-24-8-10-25(11-9-24)21-7-5-4-6-20(21)23/h4-7,17-19,26H,8-16H2,1-3H3/t17-,18-,19+/m1/s1
InChIKeyGFQKJOYOOVSYKW-QRVBRYPASA-N
XLogP3.54
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Fluciprazine
CID 216227
1-(Cyclohexyloxy)-3-[4-(4-methylphenyl)-1-piperazinyl]-2-propanol
CID 2931390
1-(Cyclohexyloxy)-3-(4-phenyl-1-piperazinyl)-2-propanol
CID 2933098
1-[(4-Tert-butylcyclohexyl)oxy]-3-(4-phenyl-1-piperazinyl)-2-propanol dihydrochloride
CID 9550615
1-[4-(4-Fluorophenyl)-1-piperazinyl]-3-[(3,3,5-trimethylcyclohexyl)oxy]-2-propanol
CID 2891703
1-(4-Benzyl-1-piperazinyl)-3-[(3,3,5-trimethylcyclohexyl)oxy]-2-propanol dihydrochloride
CID 11958907
1-[(1-Ethynylcyclohexyl)oxy]-3-[4-(2-fluorophenyl)-1-piperazinyl]-2-propanol dihydrochloride
CID 16805662
1-[4-(o-Fluorophenyl)-1-piperazinyl]-3-(tert-pentyloxy)-2-propanol
CID 16958211
1-(Adamantan-1-yloxy)-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propan-2-ol hydrochloride
CID 18592882
1-(1-Adamantanyloxy)-3-{4-[m-(trifluoromethyl)phenyl]-1-piperazinyl}-2-propanol
CID 18592883
1-(2-Bornanyloxy)-3-[4-(p-fluorophenyl)-1-piperazinyl]-2-propanol
CID 18593485
3-(Bicyclo[2.2.1]hept-2-ylmethoxy)-1-(4-phenylpiperazinyl)propan-2-ol
CID 43842299

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
The IUPAC name of (2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol (CID 1036662) is (2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol.
What is the SMILES notation for (2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
The canonical SMILES for (2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol is C[C@@H]1C[C@H](OC[C@H](O)CN2CCN(c3ccccc3F)CC2)CC(C)(C)C1.
What is the InChIKey of (2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
The InChIKey is GFQKJOYOOVSYKW-QRVBRYPASA-N. The full InChI is InChI=1S/C22H35FN2O2/c1-17-12-19(14-22(2,3)13-17)27-16-18(26)15-24-8-10-25(11-9-24)21-7-5-4-6-20(21)23/h4-7,17-19,26H,8-16H2,1-3H3/t17-,18-,19+/m1/s1.
What are the key properties of (2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol has a molecular weight of 378.53 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol is sourced from PubChem (CID 1036662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).