4-[[4-amino-3-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methylcyclohexane-1-carboxylic acid

C30H36Cl2F3N3O4 — CID 154018847

About 4-[[4-amino-3-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methylcyclohexane-1-carboxylic acid

4-[[4-amino-3-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 154018847) has the molecular formula C30H36Cl2F3N3O4 and a molecular weight of 630.54 g/mol. Its IUPAC name is 4-[[4-amino-3-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-amino-3-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 154018847
• Molecular Formula: C30H36Cl2F3N3O4
• Molecular Weight: 630.54 g/mol
• Exact Mass: 629.20
• IUPAC Name: 4-[[4-amino-3-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methylcyclohexane-1-carboxylic acid
• SMILES: CC1(C(=O)O)CCC(/N=C(/C(=CN)C(=O)N(CC(=O)c2c(Cl)cccc2Cl)CC2CCC3(CC2)CC3)C(F)(F)F)CC1
• InChI: InChI=1S/C30H36Cl2F3N3O4/c1-28(27(41)42)9-7-19(8-10-28)37-25(30(33,34)35)20(15-36)26(40)38(16-18-5-11-29(12-6-18)13-14-29)17-23(39)24-21(31)3-2-4-22(24)32/h2-4,15,18-19H,5-14,16-17,36H2,1H3,(H,41,42)/b20-15?,37-25-
• InChIKey: IJNVWLVVNGCBRE-IAHMESKYSA-N
• XLogP: 6.85
• TPSA: 113.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.54
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-3-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[4-amino-3-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methylcyclohexane-1-carboxylic acid (CID 154018847) is 4-[[4-amino-3-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[4-amino-3-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[4-amino-3-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(/N=C(/C(=CN)C(=O)N(CC(=O)c2c(Cl)cccc2Cl)CC2CCC3(CC2)CC3)C(F)(F)F)CC1.

What is the InChIKey of 4-[[4-amino-3-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is IJNVWLVVNGCBRE-IAHMESKYSA-N. The full InChI is InChI=1S/C30H36Cl2F3N3O4/c1-28(27(41)42)9-7-19(8-10-28)37-25(30(33,34)35)20(15-36)26(40)38(16-18-5-11-29(12-6-18)13-14-29)17-23(39)24-21(31)3-2-4-22(24)32/h2-4,15,18-19H,5-14,16-17,36H2,1H3,(H,41,42)/b20-15?,37-25-.

What are the key properties of 4-[[4-amino-3-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methylcyclohexane-1-carboxylic acid?

4-[[4-amino-3-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 630.54 g/mol, XLogP of 6.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-amino-3-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 154018847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).