2-iodopropan-2-yl 1-[[3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylate

C27H28ClF3INO3 — CID 118102571

About 2-iodopropan-2-yl 1-[[3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylate

2-iodopropan-2-yl 1-[[3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylate (PubChem CID 118102571) has the molecular formula C27H28ClF3INO3 and a molecular weight of 633.88 g/mol. Its IUPAC name is 2-iodopropan-2-yl 1-[[3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: 2-iodopropan-2-yl 1-[[3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylate
• PubChem CID: 118102571
• Molecular Formula: C27H28ClF3INO3
• Molecular Weight: 633.88 g/mol
• Exact Mass: 633.08
• IUPAC Name: 2-iodopropan-2-yl 1-[[3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylate
• SMILES: CC(C)(I)OC(=O)C1(Cc2ccc(F)c(NC(=O)C(c3ccc(Cl)cc3)C3CCCC3(F)F)c2)CC1
• InChI: InChI=1S/C27H28ClF3INO3/c1-25(2,32)36-24(35)26(12-13-26)15-16-5-10-20(29)21(14-16)33-23(34)22(17-6-8-18(28)9-7-17)19-4-3-11-27(19,30)31/h5-10,14,19,22H,3-4,11-13,15H2,1-2H3,(H,33,34)
• InChIKey: VYFVAPIXGFNANJ-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.88
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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-[[3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylate?

The IUPAC name of 2-iodopropan-2-yl 1-[[3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylate (CID 118102571) is 2-iodopropan-2-yl 1-[[3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylate.

What is the SMILES notation for 2-iodopropan-2-yl 1-[[3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylate?

The canonical SMILES for 2-iodopropan-2-yl 1-[[3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylate is CC(C)(I)OC(=O)C1(Cc2ccc(F)c(NC(=O)C(c3ccc(Cl)cc3)C3CCCC3(F)F)c2)CC1.

What is the InChIKey of 2-iodopropan-2-yl 1-[[3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylate?

The InChIKey is VYFVAPIXGFNANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3INO3/c1-25(2,32)36-24(35)26(12-13-26)15-16-5-10-20(29)21(14-16)33-23(34)22(17-6-8-18(28)9-7-17)19-4-3-11-27(19,30)31/h5-10,14,19,22H,3-4,11-13,15H2,1-2H3,(H,33,34).

What are the key properties of 2-iodopropan-2-yl 1-[[3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylate?

2-iodopropan-2-yl 1-[[3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylate has a molecular weight of 633.88 g/mol, XLogP of 7.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-iodopropan-2-yl 1-[[3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 118102571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).