9-[4-[4-[(3,6-dichlorocyclohexa-2,4-diene-1-carbonyl)amino]piperidin-1-yl]butyl]-3-methyl-N-(2,2,2-trifluoroethyl)-3,4-dihydrofluorene-9-carboxamide

C33H38Cl2F3N3O2 — CID 162576653

About 9-[4-[4-[(3,6-dichlorocyclohexa-2,4-diene-1-carbonyl)amino]piperidin-1-yl]butyl]-3-methyl-N-(2,2,2-trifluoroethyl)-3,4-dihydrofluorene-9-carboxamide

9-[4-[4-[(3,6-dichlorocyclohexa-2,4-diene-1-carbonyl)amino]piperidin-1-yl]butyl]-3-methyl-N-(2,2,2-trifluoroethyl)-3,4-dihydrofluorene-9-carboxamide (PubChem CID 162576653) has the molecular formula C33H38Cl2F3N3O2 and a molecular weight of 636.59 g/mol. Its IUPAC name is 9-[4-[4-[(3,6-dichlorocyclohexa-2,4-diene-1-carbonyl)amino]piperidin-1-yl]butyl]-3-methyl-N-(2,2,2-trifluoroethyl)-3,4-dihydrofluorene-9-carboxamide.

Molecular Properties

• Compound Name: 9-[4-[4-[(3,6-dichlorocyclohexa-2,4-diene-1-carbonyl)amino]piperidin-1-yl]butyl]-3-methyl-N-(2,2,2-trifluoroethyl)-3,4-dihydrofluorene-9-carboxamide
• PubChem CID: 162576653
• Molecular Formula: C33H38Cl2F3N3O2
• Molecular Weight: 636.59 g/mol
• Exact Mass: 635.23
• IUPAC Name: 9-[4-[4-[(3,6-dichlorocyclohexa-2,4-diene-1-carbonyl)amino]piperidin-1-yl]butyl]-3-methyl-N-(2,2,2-trifluoroethyl)-3,4-dihydrofluorene-9-carboxamide
• SMILES: CC1C=CC2=C(C1)c1ccccc1C2(CCCCN1CCC(NC(=O)C2C=C(Cl)C=CC2Cl)CC1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C33H38Cl2F3N3O2/c1-21-8-10-28-25(18-21)24-6-2-3-7-27(24)32(28,31(43)39-20-33(36,37)38)14-4-5-15-41-16-12-23(13-17-41)40-30(42)26-19-22(34)9-11-29(26)35/h2-3,6-11,19,21,23,26,29H,4-5,12-18,20H2,1H3,(H,39,43)(H,40,42)
• InChIKey: GIEIJSFIMFOTAJ-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.59
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[(3,6-dichlorocyclohexa-2,4-diene-1-carbonyl)amino]piperidin-1-yl]butyl]-3-methyl-N-(2,2,2-trifluoroethyl)-3,4-dihydrofluorene-9-carboxamide?

The IUPAC name of 9-[4-[4-[(3,6-dichlorocyclohexa-2,4-diene-1-carbonyl)amino]piperidin-1-yl]butyl]-3-methyl-N-(2,2,2-trifluoroethyl)-3,4-dihydrofluorene-9-carboxamide (CID 162576653) is 9-[4-[4-[(3,6-dichlorocyclohexa-2,4-diene-1-carbonyl)amino]piperidin-1-yl]butyl]-3-methyl-N-(2,2,2-trifluoroethyl)-3,4-dihydrofluorene-9-carboxamide.

What is the SMILES notation for 9-[4-[4-[(3,6-dichlorocyclohexa-2,4-diene-1-carbonyl)amino]piperidin-1-yl]butyl]-3-methyl-N-(2,2,2-trifluoroethyl)-3,4-dihydrofluorene-9-carboxamide?

The canonical SMILES for 9-[4-[4-[(3,6-dichlorocyclohexa-2,4-diene-1-carbonyl)amino]piperidin-1-yl]butyl]-3-methyl-N-(2,2,2-trifluoroethyl)-3,4-dihydrofluorene-9-carboxamide is CC1C=CC2=C(C1)c1ccccc1C2(CCCCN1CCC(NC(=O)C2C=C(Cl)C=CC2Cl)CC1)C(=O)NCC(F)(F)F.

What is the InChIKey of 9-[4-[4-[(3,6-dichlorocyclohexa-2,4-diene-1-carbonyl)amino]piperidin-1-yl]butyl]-3-methyl-N-(2,2,2-trifluoroethyl)-3,4-dihydrofluorene-9-carboxamide?

The InChIKey is GIEIJSFIMFOTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38Cl2F3N3O2/c1-21-8-10-28-25(18-21)24-6-2-3-7-27(24)32(28,31(43)39-20-33(36,37)38)14-4-5-15-41-16-12-23(13-17-41)40-30(42)26-19-22(34)9-11-29(26)35/h2-3,6-11,19,21,23,26,29H,4-5,12-18,20H2,1H3,(H,39,43)(H,40,42).

What are the key properties of 9-[4-[4-[(3,6-dichlorocyclohexa-2,4-diene-1-carbonyl)amino]piperidin-1-yl]butyl]-3-methyl-N-(2,2,2-trifluoroethyl)-3,4-dihydrofluorene-9-carboxamide?

9-[4-[4-[(3,6-dichlorocyclohexa-2,4-diene-1-carbonyl)amino]piperidin-1-yl]butyl]-3-methyl-N-(2,2,2-trifluoroethyl)-3,4-dihydrofluorene-9-carboxamide has a molecular weight of 636.59 g/mol, XLogP of 6.63, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-[(3,6-dichlorocyclohexa-2,4-diene-1-carbonyl)amino]piperidin-1-yl]butyl]-3-methyl-N-(2,2,2-trifluoroethyl)-3,4-dihydrofluorene-9-carboxamide is sourced from PubChem (CID 162576653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).