(2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol

C24H35F3N2O2 — CID 100896822

IUPAC(2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@H](OC[C@@H](O)CN1CCN(c3cccc(C(F)(F)F)c3)CC1)C2
InChIInChI=1S/C24H35F3N2O2/c1-22(2)17-7-8-23(22,3)21(14-17)31-16-20(30)15-28-9-11-29(12-10-28)19-6-4-5-18(13-19)24(25,26)27/h4-6,13,17,20-21,30H,7-12,14-16H2,1-3H3/t17-,20-,21+,23-/m0/s1
InChIKeyLKQOFRNBCVDUCM-JDLLUZBXSA-N
MW440.55 g/mol
LogP4.42
Rot. Bonds6

About (2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol

(2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol (PubChem CID 100896822) has the molecular formula C24H35F3N2O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is (2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
PubChem CID100896822
Molecular FormulaC24H35F3N2O2
Molecular Weight440.55 g/mol
Exact Mass440.27
IUPAC Name(2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@H](OC[C@@H](O)CN1CCN(c3cccc(C(F)(F)F)c3)CC1)C2
InChIInChI=1S/C24H35F3N2O2/c1-22(2)17-7-8-23(22,3)21(14-17)31-16-20(30)15-28-9-11-29(12-10-28)19-6-4-5-18(13-19)24(25,26)27/h4-6,13,17,20-21,30H,7-12,14-16H2,1-3H3/t17-,20-,21+,23-/m0/s1
InChIKeyLKQOFRNBCVDUCM-JDLLUZBXSA-N
XLogP4.42
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol with MolForge

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Related Compounds

(2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124827349
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 51696296
(2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 100881075
(2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124759330
1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol chloride
CID 46863864
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124760558
(2S)-1-cyclopentyloxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 42588080
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 51680168
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 51696292
(2R)-1-(4-phenylpiperazin-1-yl)-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 100895574
1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride
CID 16807251
(2R)-1-(4-ethylpiperazin-1-yl)-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124760850

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol?
The IUPAC name of (2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol (CID 100896822) is (2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol?
The canonical SMILES for (2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol is CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC[C@@H](O)CN1CCN(c3cccc(C(F)(F)F)c3)CC1)C2.
What is the InChIKey of (2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol?
The InChIKey is LKQOFRNBCVDUCM-JDLLUZBXSA-N. The full InChI is InChI=1S/C24H35F3N2O2/c1-22(2)17-7-8-23(22,3)21(14-17)31-16-20(30)15-28-9-11-29(12-10-28)19-6-4-5-18(13-19)24(25,26)27/h4-6,13,17,20-21,30H,7-12,14-16H2,1-3H3/t17-,20-,21+,23-/m0/s1.
What are the key properties of (2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol?
(2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol has a molecular weight of 440.55 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol is sourced from PubChem (CID 100896822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).