1-(5-bromo-6-methyl-2-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol

C17H16BrF3N2O — CID 133451721

IUPAC1-(5-bromo-6-methyl-2-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol
SMILESCc1nc(N2CC(O)CC2c2ccc(C(F)(F)F)cc2)ccc1Br
InChIInChI=1S/C17H16BrF3N2O/c1-10-14(18)6-7-16(22-10)23-9-13(24)8-15(23)11-2-4-12(5-3-11)17(19,20)21/h2-7,13,15,24H,8-9H2,1H3
InChIKeyLGEGNXDVRHJIRA-UHFFFAOYSA-N
MW401.23 g/mol
LogP4.48
Rot. Bonds2

About 1-(5-bromo-6-methyl-2-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol

1-(5-bromo-6-methyl-2-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol (PubChem CID 133451721) has the molecular formula C17H16BrF3N2O and a molecular weight of 401.23 g/mol. Its IUPAC name is 1-(5-bromo-6-methyl-2-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-(5-bromo-6-methyl-2-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol
PubChem CID133451721
Molecular FormulaC17H16BrF3N2O
Molecular Weight401.23 g/mol
Exact Mass400.04
IUPAC Name1-(5-bromo-6-methyl-2-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol
SMILESCc1nc(N2CC(O)CC2c2ccc(C(F)(F)F)cc2)ccc1Br
InChIInChI=1S/C17H16BrF3N2O/c1-10-14(18)6-7-16(22-10)23-9-13(24)8-15(23)11-2-4-12(5-3-11)17(19,20)21/h2-7,13,15,24H,8-9H2,1H3
InChIKeyLGEGNXDVRHJIRA-UHFFFAOYSA-N
XLogP4.48
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.23
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-6-methyl-2-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The IUPAC name of 1-(5-bromo-6-methyl-2-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol (CID 133451721) is 1-(5-bromo-6-methyl-2-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-(5-bromo-6-methyl-2-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The canonical SMILES for 1-(5-bromo-6-methyl-2-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol is Cc1nc(N2CC(O)CC2c2ccc(C(F)(F)F)cc2)ccc1Br.
What is the InChIKey of 1-(5-bromo-6-methyl-2-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The InChIKey is LGEGNXDVRHJIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF3N2O/c1-10-14(18)6-7-16(22-10)23-9-13(24)8-15(23)11-2-4-12(5-3-11)17(19,20)21/h2-7,13,15,24H,8-9H2,1H3.
What are the key properties of 1-(5-bromo-6-methyl-2-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
1-(5-bromo-6-methyl-2-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol has a molecular weight of 401.23 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-6-methyl-2-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 133451721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).