(1R,3R,4R)-2-(1H-imidazol-2-ylmethyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptane

C18H20F3N3O — CID 98057256

IUPAC(1R,3R,4R)-2-(1H-imidazol-2-ylmethyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptane
SMILESFC(F)(F)c1cccc(OC[C@H]2[C@@H]3CC[C@H](C3)N2Cc2ncc[nH]2)c1
InChIInChI=1S/C18H20F3N3O/c19-18(20,21)13-2-1-3-15(9-13)25-11-16-12-4-5-14(8-12)24(16)10-17-22-6-7-23-17/h1-3,6-7,9,12,14,16H,4-5,8,10-11H2,(H,22,23)/t12-,14-,16+/m1/s1
InChIKeyCIKIFAOMCMDUHU-XPKDYRNWSA-N
MW351.37 g/mol
LogP3.86
Rot. Bonds5

About (1R,3R,4R)-2-(1H-imidazol-2-ylmethyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptane

(1R,3R,4R)-2-(1H-imidazol-2-ylmethyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptane (PubChem CID 98057256) has the molecular formula C18H20F3N3O and a molecular weight of 351.37 g/mol. Its IUPAC name is (1R,3R,4R)-2-(1H-imidazol-2-ylmethyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,3R,4R)-2-(1H-imidazol-2-ylmethyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptane
PubChem CID98057256
Molecular FormulaC18H20F3N3O
Molecular Weight351.37 g/mol
Exact Mass351.16
IUPAC Name(1R,3R,4R)-2-(1H-imidazol-2-ylmethyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptane
SMILESFC(F)(F)c1cccc(OC[C@H]2[C@@H]3CC[C@H](C3)N2Cc2ncc[nH]2)c1
InChIInChI=1S/C18H20F3N3O/c19-18(20,21)13-2-1-3-15(9-13)25-11-16-12-4-5-14(8-12)24(16)10-17-22-6-7-23-17/h1-3,6-7,9,12,14,16H,4-5,8,10-11H2,(H,22,23)/t12-,14-,16+/m1/s1
InChIKeyCIKIFAOMCMDUHU-XPKDYRNWSA-N
XLogP3.86
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R)-2-(1H-imidazol-2-ylmethyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,3R,4R)-2-(1H-imidazol-2-ylmethyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptane (CID 98057256) is (1R,3R,4R)-2-(1H-imidazol-2-ylmethyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,3R,4R)-2-(1H-imidazol-2-ylmethyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,3R,4R)-2-(1H-imidazol-2-ylmethyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptane is FC(F)(F)c1cccc(OC[C@H]2[C@@H]3CC[C@H](C3)N2Cc2ncc[nH]2)c1.
What is the InChIKey of (1R,3R,4R)-2-(1H-imidazol-2-ylmethyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptane?
The InChIKey is CIKIFAOMCMDUHU-XPKDYRNWSA-N. The full InChI is InChI=1S/C18H20F3N3O/c19-18(20,21)13-2-1-3-15(9-13)25-11-16-12-4-5-14(8-12)24(16)10-17-22-6-7-23-17/h1-3,6-7,9,12,14,16H,4-5,8,10-11H2,(H,22,23)/t12-,14-,16+/m1/s1.
What are the key properties of (1R,3R,4R)-2-(1H-imidazol-2-ylmethyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptane?
(1R,3R,4R)-2-(1H-imidazol-2-ylmethyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptane has a molecular weight of 351.37 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R)-2-(1H-imidazol-2-ylmethyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 98057256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).