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2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol

C21H31F3N2O2 — CID 86599940

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
SMILESCN(C)[C@@H]1CCN(CC(c2cccc(OC(F)(F)F)c2)C2CCCCC2O)C1
InChIInChI=1S/C21H31F3N2O2/c1-25(2)16-10-11-26(13-16)14-19(18-8-3-4-9-20(18)27)15-6-5-7-17(12-15)28-21(22,23)24/h5-7,12,16,18-20,27H,3-4,8-11,13-14H2,1-2H3/t16-,18?,19?,20?/m1/s1
InChIKeyFHUCGRROMHYKPR-WCCXYEOISA-N
MW400.49 g/mol
LogP3.86
Rot. Bonds6

About 2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol

2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol (PubChem CID 86599940) has the molecular formula C21H31F3N2O2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
PubChem CID86599940
Molecular FormulaC21H31F3N2O2
Molecular Weight400.49 g/mol
Exact Mass400.23
IUPAC Name2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
SMILESCN(C)[C@@H]1CCN(CC(c2cccc(OC(F)(F)F)c2)C2CCCCC2O)C1
InChIInChI=1S/C21H31F3N2O2/c1-25(2)16-10-11-26(13-16)14-19(18-8-3-4-9-20(18)27)15-6-5-7-17(12-15)28-21(22,23)24/h5-7,12,16,18-20,27H,3-4,8-11,13-14H2,1-2H3/t16-,18?,19?,20?/m1/s1
InChIKeyFHUCGRROMHYKPR-WCCXYEOISA-N
XLogP3.86
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol?
The IUPAC name of 2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol (CID 86599940) is 2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol.
What is the SMILES notation for 2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol?
The canonical SMILES for 2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol is CN(C)[C@@H]1CCN(CC(c2cccc(OC(F)(F)F)c2)C2CCCCC2O)C1.
What is the InChIKey of 2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol?
The InChIKey is FHUCGRROMHYKPR-WCCXYEOISA-N. The full InChI is InChI=1S/C21H31F3N2O2/c1-25(2)16-10-11-26(13-16)14-19(18-8-3-4-9-20(18)27)15-6-5-7-17(12-15)28-21(22,23)24/h5-7,12,16,18-20,27H,3-4,8-11,13-14H2,1-2H3/t16-,18?,19?,20?/m1/s1.
What are the key properties of 2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol?
2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol has a molecular weight of 400.49 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol is sourced from PubChem (CID 86599940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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