ethyl 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methylcyclohexane-1-carboxylate

C27H35Cl2F3N4O4 — CID 148960693

About ethyl 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methylcyclohexane-1-carboxylate

ethyl 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methylcyclohexane-1-carboxylate (PubChem CID 148960693) has the molecular formula C27H35Cl2F3N4O4 and a molecular weight of 607.50 g/mol. Its IUPAC name is ethyl 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methylcyclohexane-1-carboxylate
• PubChem CID: 148960693
• Molecular Formula: C27H35Cl2F3N4O4
• Molecular Weight: 607.50 g/mol
• Exact Mass: 606.20
• IUPAC Name: ethyl 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methylcyclohexane-1-carboxylate
• SMILES: CCOC(=O)C1(C)CCC(/N=C(/C(=CN)C(=O)N(CC(=O)c2c(Cl)cncc2Cl)CC(C)(C)C)C(F)(F)F)CC1
• InChI: InChI=1S/C27H35Cl2F3N4O4/c1-6-40-24(39)26(5)9-7-16(8-10-26)35-22(27(30,31)32)17(11-33)23(38)36(15-25(2,3)4)14-20(37)21-18(28)12-34-13-19(21)29/h11-13,16H,6-10,14-15,33H2,1-5H3/b17-11?,35-22-
• InChIKey: NGCASMCZCXCGPY-PYLLPHQMSA-N
• XLogP: 5.80
• TPSA: 114.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.50
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 ethyl 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methylcyclohexane-1-carboxylate?

The IUPAC name of ethyl 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methylcyclohexane-1-carboxylate (CID 148960693) is ethyl 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methylcyclohexane-1-carboxylate.

What is the SMILES notation for ethyl 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methylcyclohexane-1-carboxylate?

The canonical SMILES for ethyl 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methylcyclohexane-1-carboxylate is CCOC(=O)C1(C)CCC(/N=C(/C(=CN)C(=O)N(CC(=O)c2c(Cl)cncc2Cl)CC(C)(C)C)C(F)(F)F)CC1.

What is the InChIKey of ethyl 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methylcyclohexane-1-carboxylate?

The InChIKey is NGCASMCZCXCGPY-PYLLPHQMSA-N. The full InChI is InChI=1S/C27H35Cl2F3N4O4/c1-6-40-24(39)26(5)9-7-16(8-10-26)35-22(27(30,31)32)17(11-33)23(38)36(15-25(2,3)4)14-20(37)21-18(28)12-34-13-19(21)29/h11-13,16H,6-10,14-15,33H2,1-5H3/b17-11?,35-22-.

What are the key properties of ethyl 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methylcyclohexane-1-carboxylate?

ethyl 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methylcyclohexane-1-carboxylate has a molecular weight of 607.50 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 148960693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).