4,4,4-trifluoro-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one

C16H23F3N4O — CID 72864928

IUPAC4,4,4-trifluoro-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
SMILESCc1[nH]cnc1CN1C[C@@H]2CC[C@H](C1)N(C(=O)CCC(F)(F)F)C2
InChIInChI=1S/C16H23F3N4O/c1-11-14(21-10-20-11)9-22-6-12-2-3-13(8-22)23(7-12)15(24)4-5-16(17,18)19/h10,12-13H,2-9H2,1H3,(H,20,21)/t12-,13+/m0/s1
InChIKeyUDICSEGLVFOFQQ-QWHCGFSZSA-N
MW344.38 g/mol
LogP2.48
Rot. Bonds4

About 4,4,4-trifluoro-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one

4,4,4-trifluoro-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one (PubChem CID 72864928) has the molecular formula C16H23F3N4O and a molecular weight of 344.38 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
PubChem CID72864928
Molecular FormulaC16H23F3N4O
Molecular Weight344.38 g/mol
Exact Mass344.18
IUPAC Name4,4,4-trifluoro-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
SMILESCc1[nH]cnc1CN1C[C@@H]2CC[C@H](C1)N(C(=O)CCC(F)(F)F)C2
InChIInChI=1S/C16H23F3N4O/c1-11-14(21-10-20-11)9-22-6-12-2-3-13(8-22)23(7-12)15(24)4-5-16(17,18)19/h10,12-13H,2-9H2,1H3,(H,20,21)/t12-,13+/m0/s1
InChIKeyUDICSEGLVFOFQQ-QWHCGFSZSA-N
XLogP2.48
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4,4,4-trifluoro-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one (CID 72864928) is 4,4,4-trifluoro-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one is Cc1[nH]cnc1CN1C[C@@H]2CC[C@H](C1)N(C(=O)CCC(F)(F)F)C2.
What is the InChIKey of 4,4,4-trifluoro-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one?
The InChIKey is UDICSEGLVFOFQQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H23F3N4O/c1-11-14(21-10-20-11)9-22-6-12-2-3-13(8-22)23(7-12)15(24)4-5-16(17,18)19/h10,12-13H,2-9H2,1H3,(H,20,21)/t12-,13+/m0/s1.
What are the key properties of 4,4,4-trifluoro-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one?
4,4,4-trifluoro-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one has a molecular weight of 344.38 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one is sourced from PubChem (CID 72864928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).