2-(6-chloro-7-methylcyclohepta-1,3-dien-1-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]acetamide

C23H27ClF5N3O — CID 123217957

About 2-(6-chloro-7-methylcyclohepta-1,3-dien-1-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]acetamide

2-(6-chloro-7-methylcyclohepta-1,3-dien-1-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]acetamide (PubChem CID 123217957) has the molecular formula C23H27ClF5N3O and a molecular weight of 491.93 g/mol. Its IUPAC name is 2-(6-chloro-7-methylcyclohepta-1,3-dien-1-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(6-chloro-7-methylcyclohepta-1,3-dien-1-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]acetamide
• PubChem CID: 123217957
• Molecular Formula: C23H27ClF5N3O
• Molecular Weight: 491.93 g/mol
• Exact Mass: 491.18
• IUPAC Name: 2-(6-chloro-7-methylcyclohepta-1,3-dien-1-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]acetamide
• SMILES: CC1C(CC(=O)NCC(c2ccc(C(F)(F)F)nc2)N2CCC(F)(F)CC2)=CC=CCC1Cl
• InChI: InChI=1S/C23H27ClF5N3O/c1-15-16(4-2-3-5-18(15)24)12-21(33)31-14-19(32-10-8-22(25,26)9-11-32)17-6-7-20(30-13-17)23(27,28)29/h2-4,6-7,13,15,18-19H,5,8-12,14H2,1H3,(H,31,33)
• InChIKey: GWQVSNQIHIQJBX-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.93
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-7-methylcyclohepta-1,3-dien-1-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]acetamide?

The IUPAC name of 2-(6-chloro-7-methylcyclohepta-1,3-dien-1-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]acetamide (CID 123217957) is 2-(6-chloro-7-methylcyclohepta-1,3-dien-1-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]acetamide.

What is the SMILES notation for 2-(6-chloro-7-methylcyclohepta-1,3-dien-1-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]acetamide?

The canonical SMILES for 2-(6-chloro-7-methylcyclohepta-1,3-dien-1-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]acetamide is CC1C(CC(=O)NCC(c2ccc(C(F)(F)F)nc2)N2CCC(F)(F)CC2)=CC=CCC1Cl.

What is the InChIKey of 2-(6-chloro-7-methylcyclohepta-1,3-dien-1-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]acetamide?

The InChIKey is GWQVSNQIHIQJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF5N3O/c1-15-16(4-2-3-5-18(15)24)12-21(33)31-14-19(32-10-8-22(25,26)9-11-32)17-6-7-20(30-13-17)23(27,28)29/h2-4,6-7,13,15,18-19H,5,8-12,14H2,1H3,(H,31,33).

What are the key properties of 2-(6-chloro-7-methylcyclohepta-1,3-dien-1-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]acetamide?

2-(6-chloro-7-methylcyclohepta-1,3-dien-1-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]acetamide has a molecular weight of 491.93 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-chloro-7-methylcyclohepta-1,3-dien-1-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 123217957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).