3-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]butan-1-one

C25H31F3N4O2 — CID 137455812

About 3-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]butan-1-one

3-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]butan-1-one (PubChem CID 137455812) has the molecular formula C25H31F3N4O2 and a molecular weight of 476.54 g/mol. Its IUPAC name is 3-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]butan-1-one.

Molecular Properties

• Compound Name: 3-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]butan-1-one
• PubChem CID: 137455812
• Molecular Formula: C25H31F3N4O2
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.24
• IUPAC Name: 3-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]butan-1-one
• SMILES: CC(C)CC(=O)N1CCCc2[nH]nc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1
• InChI: InChI=1S/C25H31F3N4O2/c1-16(2)14-22(33)32-11-5-8-21-19(15-32)23(30-29-21)24(34)31-12-9-17(10-13-31)18-6-3-4-7-20(18)25(26,27)28/h3-4,6-7,16-17H,5,8-15H2,1-2H3,(H,29,30)
• InChIKey: LKSYVBRDJJFBMS-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]butan-1-one?

The IUPAC name of 3-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]butan-1-one (CID 137455812) is 3-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]butan-1-one.

What is the SMILES notation for 3-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]butan-1-one?

The canonical SMILES for 3-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]butan-1-one is CC(C)CC(=O)N1CCCc2[nH]nc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1.

What is the InChIKey of 3-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]butan-1-one?

The InChIKey is LKSYVBRDJJFBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O2/c1-16(2)14-22(33)32-11-5-8-21-19(15-32)23(30-29-21)24(34)31-12-9-17(10-13-31)18-6-3-4-7-20(18)25(26,27)28/h3-4,6-7,16-17H,5,8-15H2,1-2H3,(H,29,30).

What are the key properties of 3-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]butan-1-one?

3-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]butan-1-one has a molecular weight of 476.54 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]butan-1-one is sourced from PubChem (CID 137455812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).