2-iodopropan-2-yl 1-[[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-ethenoxymethyl]cyclopropane-1-carboxylate

C27H27Cl2F3INO4 — CID 118102572

About 2-iodopropan-2-yl 1-[[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-ethenoxymethyl]cyclopropane-1-carboxylate

2-iodopropan-2-yl 1-[[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-ethenoxymethyl]cyclopropane-1-carboxylate (PubChem CID 118102572) has the molecular formula C27H27Cl2F3INO4 and a molecular weight of 684.32 g/mol. Its IUPAC name is 2-iodopropan-2-yl 1-[[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-ethenoxymethyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: 2-iodopropan-2-yl 1-[[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-ethenoxymethyl]cyclopropane-1-carboxylate
• PubChem CID: 118102572
• Molecular Formula: C27H27Cl2F3INO4
• Molecular Weight: 684.32 g/mol
• Exact Mass: 683.03
• IUPAC Name: 2-iodopropan-2-yl 1-[[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-ethenoxymethyl]cyclopropane-1-carboxylate
• SMILES: C=COC(c1ccc(Cl)c(NC(=O)[C@H](c2ccc(Cl)cc2)[C@@H](C)C(F)(F)F)c1)C1(C(=O)OC(C)(C)I)CC1
• InChI: InChI=1S/C27H27Cl2F3INO4/c1-5-37-22(26(12-13-26)24(36)38-25(3,4)33)17-8-11-19(29)20(14-17)34-23(35)21(15(2)27(30,31)32)16-6-9-18(28)10-7-16/h5-11,14-15,21-22H,1,12-13H2,2-4H3,(H,34,35)/t15-,21+,22?/m1/s1
• InChIKey: AIXCXWHHPXMMPZ-XLRMLUQGSA-N
• XLogP: 8.61
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.32
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-iodopropan-2-yl 1-[[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-ethenoxymethyl]cyclopropane-1-carboxylate?

The IUPAC name of 2-iodopropan-2-yl 1-[[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-ethenoxymethyl]cyclopropane-1-carboxylate (CID 118102572) is 2-iodopropan-2-yl 1-[[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-ethenoxymethyl]cyclopropane-1-carboxylate.

What is the SMILES notation for 2-iodopropan-2-yl 1-[[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-ethenoxymethyl]cyclopropane-1-carboxylate?

The canonical SMILES for 2-iodopropan-2-yl 1-[[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-ethenoxymethyl]cyclopropane-1-carboxylate is C=COC(c1ccc(Cl)c(NC(=O)[C@H](c2ccc(Cl)cc2)[C@@H](C)C(F)(F)F)c1)C1(C(=O)OC(C)(C)I)CC1.

What is the InChIKey of 2-iodopropan-2-yl 1-[[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-ethenoxymethyl]cyclopropane-1-carboxylate?

The InChIKey is AIXCXWHHPXMMPZ-XLRMLUQGSA-N. The full InChI is InChI=1S/C27H27Cl2F3INO4/c1-5-37-22(26(12-13-26)24(36)38-25(3,4)33)17-8-11-19(29)20(14-17)34-23(35)21(15(2)27(30,31)32)16-6-9-18(28)10-7-16/h5-11,14-15,21-22H,1,12-13H2,2-4H3,(H,34,35)/t15-,21+,22?/m1/s1.

What are the key properties of 2-iodopropan-2-yl 1-[[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-ethenoxymethyl]cyclopropane-1-carboxylate?

2-iodopropan-2-yl 1-[[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-ethenoxymethyl]cyclopropane-1-carboxylate has a molecular weight of 684.32 g/mol, XLogP of 8.61, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-iodopropan-2-yl 1-[[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-ethenoxymethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 118102572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).