2-chloro-N-[(S)-[3-(1-methylpyrazol-4-yl)phenyl]-(2-prop-2-enyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide

C29H30ClF3N4O — CID 68752108

About 2-chloro-N-[(S)-[3-(1-methylpyrazol-4-yl)phenyl]-(2-prop-2-enyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide

2-chloro-N-[(S)-[3-(1-methylpyrazol-4-yl)phenyl]-(2-prop-2-enyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 68752108) has the molecular formula C29H30ClF3N4O and a molecular weight of 543.03 g/mol. Its IUPAC name is 2-chloro-N-[(S)-[3-(1-methylpyrazol-4-yl)phenyl]-(2-prop-2-enyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(S)-[3-(1-methylpyrazol-4-yl)phenyl]-(2-prop-2-enyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 68752108
• Molecular Formula: C29H30ClF3N4O
• Molecular Weight: 543.03 g/mol
• Exact Mass: 542.21
• IUPAC Name: 2-chloro-N-[(S)-[3-(1-methylpyrazol-4-yl)phenyl]-(2-prop-2-enyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide
• SMILES: C=CCN1CC2CCC1([C@@H](NC(=O)c1cccc(C(F)(F)F)c1Cl)c1cccc(-c3cnn(C)c3)c1)CC2
• InChI: InChI=1S/C29H30ClF3N4O/c1-3-14-37-17-19-10-12-28(37,13-11-19)26(21-7-4-6-20(15-21)22-16-34-36(2)18-22)35-27(38)23-8-5-9-24(25(23)30)29(31,32)33/h3-9,15-16,18-19,26H,1,10-14,17H2,2H3,(H,35,38)/t19?,26-,28?/m0/s1
• InChIKey: PZKFSMFGMRTKJH-FBYQLZDJSA-N
• XLogP: 6.66
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.03
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(S)-[3-(1-methylpyrazol-4-yl)phenyl]-(2-prop-2-enyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 2-chloro-N-[(S)-[3-(1-methylpyrazol-4-yl)phenyl]-(2-prop-2-enyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 68752108) is 2-chloro-N-[(S)-[3-(1-methylpyrazol-4-yl)phenyl]-(2-prop-2-enyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-chloro-N-[(S)-[3-(1-methylpyrazol-4-yl)phenyl]-(2-prop-2-enyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 2-chloro-N-[(S)-[3-(1-methylpyrazol-4-yl)phenyl]-(2-prop-2-enyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide is C=CCN1CC2CCC1([C@@H](NC(=O)c1cccc(C(F)(F)F)c1Cl)c1cccc(-c3cnn(C)c3)c1)CC2.

What is the InChIKey of 2-chloro-N-[(S)-[3-(1-methylpyrazol-4-yl)phenyl]-(2-prop-2-enyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The InChIKey is PZKFSMFGMRTKJH-FBYQLZDJSA-N. The full InChI is InChI=1S/C29H30ClF3N4O/c1-3-14-37-17-19-10-12-28(37,13-11-19)26(21-7-4-6-20(15-21)22-16-34-36(2)18-22)35-27(38)23-8-5-9-24(25(23)30)29(31,32)33/h3-9,15-16,18-19,26H,1,10-14,17H2,2H3,(H,35,38)/t19?,26-,28?/m0/s1.

What are the key properties of 2-chloro-N-[(S)-[3-(1-methylpyrazol-4-yl)phenyl]-(2-prop-2-enyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide?

2-chloro-N-[(S)-[3-(1-methylpyrazol-4-yl)phenyl]-(2-prop-2-enyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 543.03 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(S)-[3-(1-methylpyrazol-4-yl)phenyl]-(2-prop-2-enyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 68752108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).