1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

C18H24F4N2O — CID 70787464

IUPAC1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
SMILESOC1(CN2CCCCC2)CCN(Cc2ccc(C(F)(F)F)cc2F)C1
InChIInChI=1S/C18H24F4N2O/c19-16-10-15(18(20,21)22)5-4-14(16)11-24-9-6-17(25,13-24)12-23-7-2-1-3-8-23/h4-5,10,25H,1-3,6-9,11-13H2
InChIKeyBTXPUXISVCKSOJ-UHFFFAOYSA-N
MW360.40 g/mol
LogP3.27
Rot. Bonds4

About 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol (PubChem CID 70787464) has the molecular formula C18H24F4N2O and a molecular weight of 360.40 g/mol. Its IUPAC name is 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
PubChem CID70787464
Molecular FormulaC18H24F4N2O
Molecular Weight360.40 g/mol
Exact Mass360.18
IUPAC Name1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
SMILESOC1(CN2CCCCC2)CCN(Cc2ccc(C(F)(F)F)cc2F)C1
InChIInChI=1S/C18H24F4N2O/c19-16-10-15(18(20,21)22)5-4-14(16)11-24-9-6-17(25,13-24)12-23-7-2-1-3-8-23/h4-5,10,25H,1-3,6-9,11-13H2
InChIKeyBTXPUXISVCKSOJ-UHFFFAOYSA-N
XLogP3.27
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol (CID 70787464) is 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol is OC1(CN2CCCCC2)CCN(Cc2ccc(C(F)(F)F)cc2F)C1.
What is the InChIKey of 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol?
The InChIKey is BTXPUXISVCKSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F4N2O/c19-16-10-15(18(20,21)22)5-4-14(16)11-24-9-6-17(25,13-24)12-23-7-2-1-3-8-23/h4-5,10,25H,1-3,6-9,11-13H2.
What are the key properties of 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol?
1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol has a molecular weight of 360.40 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 70787464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).