(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexan-1-ol

C17H22F3NO2 — CID 153367461

IUPAC(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexan-1-ol
SMILESO[C@H]1CC[C@H](c2cccc(OC(F)(F)F)c2)C[C@@H]1N1CCCC1
InChIInChI=1S/C17H22F3NO2/c18-17(19,20)23-14-5-3-4-12(10-14)13-6-7-16(22)15(11-13)21-8-1-2-9-21/h3-5,10,13,15-16,22H,1-2,6-9,11H2/t13-,15-,16-/m0/s1
InChIKeyYIRJJJGKNDXFSG-BPUTZDHNSA-N
MW329.36 g/mol
LogP3.68
Rot. Bonds3

About (1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexan-1-ol

(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexan-1-ol (PubChem CID 153367461) has the molecular formula C17H22F3NO2 and a molecular weight of 329.36 g/mol. Its IUPAC name is (1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexan-1-ol
PubChem CID153367461
Molecular FormulaC17H22F3NO2
Molecular Weight329.36 g/mol
Exact Mass329.16
IUPAC Name(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexan-1-ol
SMILESO[C@H]1CC[C@H](c2cccc(OC(F)(F)F)c2)C[C@@H]1N1CCCC1
InChIInChI=1S/C17H22F3NO2/c18-17(19,20)23-14-5-3-4-12(10-14)13-6-7-16(22)15(11-13)21-8-1-2-9-21/h3-5,10,13,15-16,22H,1-2,6-9,11H2/t13-,15-,16-/m0/s1
InChIKeyYIRJJJGKNDXFSG-BPUTZDHNSA-N
XLogP3.68
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1R,2S)-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-ol
CID 91657247
1-(4-hydroxypiperidine-1-carbonyl)-5-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxylic acid
CID 58002193
N-pyrimidin-4-yl-6-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]pyridine-3-sulfonamide
CID 146890851
sulfamoyl 6-[pyrimidin-4-yl-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]pyridine-2-carboxylate
CID 153367533
N-ethyl-3-[3-(trifluoromethoxy)phenyl]cyclopentan-1-amine
CID 64503099
N-pyrimidin-4-yl-6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxypyridine-3-sulfonamide
CID 151466376
2,2-diethyl-3-[3-(trifluoromethoxy)phenyl]cyclobutan-1-ol
CID 81415026
(1S,2S,5S)-2-methoxy-N,N-dimethyl-5-[3-(trifluoromethoxy)phenyl]cyclohexan-1-amine
CID 153367544
2-methyl-3-[3-(trifluoromethoxy)phenyl]cyclobutan-1-ol
CID 81416661
4-[[5-chloro-2-fluoro-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxyphenyl]sulfonylmethyl]pyrimidine;formic acid
CID 159316018
2-[3-(trifluoromethoxy)phenyl]adamantane
CID 91149986
3-[3-(trifluoromethoxy)phenyl]cycloheptan-1-one
CID 64506215

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexan-1-ol?
The IUPAC name of (1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexan-1-ol (CID 153367461) is (1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexan-1-ol.
What is the SMILES notation for (1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexan-1-ol?
The canonical SMILES for (1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexan-1-ol is O[C@H]1CC[C@H](c2cccc(OC(F)(F)F)c2)C[C@@H]1N1CCCC1.
What is the InChIKey of (1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexan-1-ol?
The InChIKey is YIRJJJGKNDXFSG-BPUTZDHNSA-N. The full InChI is InChI=1S/C17H22F3NO2/c18-17(19,20)23-14-5-3-4-12(10-14)13-6-7-16(22)15(11-13)21-8-1-2-9-21/h3-5,10,13,15-16,22H,1-2,6-9,11H2/t13-,15-,16-/m0/s1.
What are the key properties of (1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexan-1-ol?
(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexan-1-ol has a molecular weight of 329.36 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexan-1-ol is sourced from PubChem (CID 153367461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).