N-(3-aminophenyl)-N-[[5-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-bicyclo[3.3.1]nonanyl]methyl]-3-(2,2,2-trifluoro-1-hydroxyethylidene)cyclobutane-1-carboxamide

C30H34F5N3O2 — CID 162617587

About N-(3-aminophenyl)-N-[[5-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-bicyclo[3.3.1]nonanyl]methyl]-3-(2,2,2-trifluoro-1-hydroxyethylidene)cyclobutane-1-carboxamide

N-(3-aminophenyl)-N-[[5-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-bicyclo[3.3.1]nonanyl]methyl]-3-(2,2,2-trifluoro-1-hydroxyethylidene)cyclobutane-1-carboxamide (PubChem CID 162617587) has the molecular formula C30H34F5N3O2 and a molecular weight of 563.61 g/mol. Its IUPAC name is N-(3-aminophenyl)-N-[[5-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-bicyclo[3.3.1]nonanyl]methyl]-3-(2,2,2-trifluoro-1-hydroxyethylidene)cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: N-(3-aminophenyl)-N-[[5-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-bicyclo[3.3.1]nonanyl]methyl]-3-(2,2,2-trifluoro-1-hydroxyethylidene)cyclobutane-1-carboxamide
• PubChem CID: 162617587
• Molecular Formula: C30H34F5N3O2
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.26
• IUPAC Name: N-(3-aminophenyl)-N-[[5-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-bicyclo[3.3.1]nonanyl]methyl]-3-(2,2,2-trifluoro-1-hydroxyethylidene)cyclobutane-1-carboxamide
• SMILES: CC(F)(F)c1ccc(C23CCCC(C2)C(CN(C(=O)C2CC(=C(O)C(F)(F)F)C2)c2cccc(N)c2)CC3)nc1
• InChI: InChI=1S/C30H34F5N3O2/c1-28(31,32)22-7-8-25(37-16-22)29-10-3-4-18(15-29)19(9-11-29)17-38(24-6-2-5-23(36)14-24)27(40)21-12-20(13-21)26(39)30(33,34)35/h2,5-8,14,16,18-19,21,39H,3-4,9-13,15,17,36H2,1H3/b26-20-
• InChIKey: KRZLRESVQXPRLB-QOMWVZHYSA-N
• XLogP: 7.43
• TPSA: 79.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)-N-[[5-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-bicyclo[3.3.1]nonanyl]methyl]-3-(2,2,2-trifluoro-1-hydroxyethylidene)cyclobutane-1-carboxamide?

The IUPAC name of N-(3-aminophenyl)-N-[[5-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-bicyclo[3.3.1]nonanyl]methyl]-3-(2,2,2-trifluoro-1-hydroxyethylidene)cyclobutane-1-carboxamide (CID 162617587) is N-(3-aminophenyl)-N-[[5-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-bicyclo[3.3.1]nonanyl]methyl]-3-(2,2,2-trifluoro-1-hydroxyethylidene)cyclobutane-1-carboxamide.

What is the SMILES notation for N-(3-aminophenyl)-N-[[5-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-bicyclo[3.3.1]nonanyl]methyl]-3-(2,2,2-trifluoro-1-hydroxyethylidene)cyclobutane-1-carboxamide?

The canonical SMILES for N-(3-aminophenyl)-N-[[5-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-bicyclo[3.3.1]nonanyl]methyl]-3-(2,2,2-trifluoro-1-hydroxyethylidene)cyclobutane-1-carboxamide is CC(F)(F)c1ccc(C23CCCC(C2)C(CN(C(=O)C2CC(=C(O)C(F)(F)F)C2)c2cccc(N)c2)CC3)nc1.

What is the InChIKey of N-(3-aminophenyl)-N-[[5-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-bicyclo[3.3.1]nonanyl]methyl]-3-(2,2,2-trifluoro-1-hydroxyethylidene)cyclobutane-1-carboxamide?

The InChIKey is KRZLRESVQXPRLB-QOMWVZHYSA-N. The full InChI is InChI=1S/C30H34F5N3O2/c1-28(31,32)22-7-8-25(37-16-22)29-10-3-4-18(15-29)19(9-11-29)17-38(24-6-2-5-23(36)14-24)27(40)21-12-20(13-21)26(39)30(33,34)35/h2,5-8,14,16,18-19,21,39H,3-4,9-13,15,17,36H2,1H3/b26-20-.

What are the key properties of N-(3-aminophenyl)-N-[[5-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-bicyclo[3.3.1]nonanyl]methyl]-3-(2,2,2-trifluoro-1-hydroxyethylidene)cyclobutane-1-carboxamide?

N-(3-aminophenyl)-N-[[5-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-bicyclo[3.3.1]nonanyl]methyl]-3-(2,2,2-trifluoro-1-hydroxyethylidene)cyclobutane-1-carboxamide has a molecular weight of 563.61 g/mol, XLogP of 7.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminophenyl)-N-[[5-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-bicyclo[3.3.1]nonanyl]methyl]-3-(2,2,2-trifluoro-1-hydroxyethylidene)cyclobutane-1-carboxamide is sourced from PubChem (CID 162617587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).