4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(6,6-dimethyloxan-3-yl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methyl-4-propylcyclohexane-1-carboxylic acid

C30H39Cl2F3N4O5 — CID 162596273

About 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(6,6-dimethyloxan-3-yl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methyl-4-propylcyclohexane-1-carboxylic acid

4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(6,6-dimethyloxan-3-yl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methyl-4-propylcyclohexane-1-carboxylic acid (PubChem CID 162596273) has the molecular formula C30H39Cl2F3N4O5 and a molecular weight of 663.57 g/mol. Its IUPAC name is 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(6,6-dimethyloxan-3-yl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methyl-4-propylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(6,6-dimethyloxan-3-yl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methyl-4-propylcyclohexane-1-carboxylic acid
• PubChem CID: 162596273
• Molecular Formula: C30H39Cl2F3N4O5
• Molecular Weight: 663.57 g/mol
• Exact Mass: 662.22
• IUPAC Name: 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(6,6-dimethyloxan-3-yl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methyl-4-propylcyclohexane-1-carboxylic acid
• SMILES: CCCC1(/N=C(/C(=CN)C(=O)N(CC(=O)c2c(Cl)cncc2Cl)C2CCC(C)(C)OC2)C(F)(F)F)CCC(C)(C(=O)O)CC1
• InChI: InChI=1S/C30H39Cl2F3N4O5/c1-5-7-29(11-9-28(4,10-12-29)26(42)43)38-24(30(33,34)35)19(13-36)25(41)39(18-6-8-27(2,3)44-17-18)16-22(40)23-20(31)14-37-15-21(23)32/h13-15,18H,5-12,16-17,36H2,1-4H3,(H,42,43)/b19-13?,38-24-
• InChIKey: BEUUMEFVBNJRMP-AYGAMQNJSA-N
• XLogP: 6.41
• TPSA: 135.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.57
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
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 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(6,6-dimethyloxan-3-yl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methyl-4-propylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(6,6-dimethyloxan-3-yl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methyl-4-propylcyclohexane-1-carboxylic acid (CID 162596273) is 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(6,6-dimethyloxan-3-yl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methyl-4-propylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(6,6-dimethyloxan-3-yl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methyl-4-propylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(6,6-dimethyloxan-3-yl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methyl-4-propylcyclohexane-1-carboxylic acid is CCCC1(/N=C(/C(=CN)C(=O)N(CC(=O)c2c(Cl)cncc2Cl)C2CCC(C)(C)OC2)C(F)(F)F)CCC(C)(C(=O)O)CC1.

What is the InChIKey of 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(6,6-dimethyloxan-3-yl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methyl-4-propylcyclohexane-1-carboxylic acid?

The InChIKey is BEUUMEFVBNJRMP-AYGAMQNJSA-N. The full InChI is InChI=1S/C30H39Cl2F3N4O5/c1-5-7-29(11-9-28(4,10-12-29)26(42)43)38-24(30(33,34)35)19(13-36)25(41)39(18-6-8-27(2,3)44-17-18)16-22(40)23-20(31)14-37-15-21(23)32/h13-15,18H,5-12,16-17,36H2,1-4H3,(H,42,43)/b19-13?,38-24-.

What are the key properties of 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(6,6-dimethyloxan-3-yl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methyl-4-propylcyclohexane-1-carboxylic acid?

4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(6,6-dimethyloxan-3-yl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methyl-4-propylcyclohexane-1-carboxylic acid has a molecular weight of 663.57 g/mol, XLogP of 6.41, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(6,6-dimethyloxan-3-yl)carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-1-methyl-4-propylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 162596273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).