3-hydroxy-3-(1-methylimidazol-2-yl)-N-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide

C19H21F3N4O2 — CID 16670351

IUPAC3-hydroxy-3-(1-methylimidazol-2-yl)-N-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCn1ccnc1C1(O)CC2CCC(C1)N2C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H21F3N4O2/c1-25-9-8-23-16(25)18(28)10-12-6-7-13(11-18)26(12)17(27)24-15-5-3-2-4-14(15)19(20,21)22/h2-5,8-9,12-13,28H,6-7,10-11H2,1H3,(H,24,27)
InChIKeyVSEGDTKJDYPAAC-UHFFFAOYSA-N
MW394.40 g/mol
LogP3.49
Rot. Bonds2

About 3-hydroxy-3-(1-methylimidazol-2-yl)-N-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide

3-hydroxy-3-(1-methylimidazol-2-yl)-N-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 16670351) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is 3-hydroxy-3-(1-methylimidazol-2-yl)-N-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name3-hydroxy-3-(1-methylimidazol-2-yl)-N-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID16670351
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC Name3-hydroxy-3-(1-methylimidazol-2-yl)-N-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCn1ccnc1C1(O)CC2CCC(C1)N2C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H21F3N4O2/c1-25-9-8-23-16(25)18(28)10-12-6-7-13(11-18)26(12)17(27)24-15-5-3-2-4-14(15)19(20,21)22/h2-5,8-9,12-13,28H,6-7,10-11H2,1H3,(H,24,27)
InChIKeyVSEGDTKJDYPAAC-UHFFFAOYSA-N
XLogP3.49
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(1-methylimidazol-2-yl)-N-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of 3-hydroxy-3-(1-methylimidazol-2-yl)-N-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 16670351) is 3-hydroxy-3-(1-methylimidazol-2-yl)-N-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for 3-hydroxy-3-(1-methylimidazol-2-yl)-N-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for 3-hydroxy-3-(1-methylimidazol-2-yl)-N-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide is Cn1ccnc1C1(O)CC2CCC(C1)N2C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 3-hydroxy-3-(1-methylimidazol-2-yl)-N-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is VSEGDTKJDYPAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-25-9-8-23-16(25)18(28)10-12-6-7-13(11-18)26(12)17(27)24-15-5-3-2-4-14(15)19(20,21)22/h2-5,8-9,12-13,28H,6-7,10-11H2,1H3,(H,24,27).
What are the key properties of 3-hydroxy-3-(1-methylimidazol-2-yl)-N-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
3-hydroxy-3-(1-methylimidazol-2-yl)-N-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 394.40 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(1-methylimidazol-2-yl)-N-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 16670351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).