4-[[(1R,2R,3R,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-3-isocyanocyclopentanecarbonyl]amino]-3-methoxybenzoic acid

C32H30Cl2F2N2O4 — CID 163632164

About 4-[[(1R,2R,3R,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-3-isocyanocyclopentanecarbonyl]amino]-3-methoxybenzoic acid

4-[[(1R,2R,3R,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-3-isocyanocyclopentanecarbonyl]amino]-3-methoxybenzoic acid (PubChem CID 163632164) has the molecular formula C32H30Cl2F2N2O4 and a molecular weight of 615.50 g/mol. Its IUPAC name is 4-[[(1R,2R,3R,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-3-isocyanocyclopentanecarbonyl]amino]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[(1R,2R,3R,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-3-isocyanocyclopentanecarbonyl]amino]-3-methoxybenzoic acid
• PubChem CID: 163632164
• Molecular Formula: C32H30Cl2F2N2O4
• Molecular Weight: 615.50 g/mol
• Exact Mass: 614.16
• IUPAC Name: 4-[[(1R,2R,3R,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-3-isocyanocyclopentanecarbonyl]amino]-3-methoxybenzoic acid
• SMILES: [C-]#[N+][C@]1(c2ccc(Cl)cc2F)[C@H](CC(C)(C)C)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2OC)[C@@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C32H30Cl2F2N2O4/c1-31(2,3)16-18-14-21(29(39)38-25-12-9-17(30(40)41)13-26(25)42-5)27(20-7-6-8-23(34)28(20)36)32(18,37-4)22-11-10-19(33)15-24(22)35/h6-13,15,18,21,27H,14,16H2,1-3,5H3,(H,38,39)(H,40,41)/t18-,21+,27-,32-/m0/s1
• InChIKey: IFOTXPLMYYEBEF-BMECNEOESA-N
• XLogP: 8.59
• TPSA: 79.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.50
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R,3R,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-3-isocyanocyclopentanecarbonyl]amino]-3-methoxybenzoic acid?

The IUPAC name of 4-[[(1R,2R,3R,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-3-isocyanocyclopentanecarbonyl]amino]-3-methoxybenzoic acid (CID 163632164) is 4-[[(1R,2R,3R,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-3-isocyanocyclopentanecarbonyl]amino]-3-methoxybenzoic acid.

What is the SMILES notation for 4-[[(1R,2R,3R,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-3-isocyanocyclopentanecarbonyl]amino]-3-methoxybenzoic acid?

The canonical SMILES for 4-[[(1R,2R,3R,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-3-isocyanocyclopentanecarbonyl]amino]-3-methoxybenzoic acid is [C-]#[N+][C@]1(c2ccc(Cl)cc2F)[C@H](CC(C)(C)C)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2OC)[C@@H]1c1cccc(Cl)c1F.

What is the InChIKey of 4-[[(1R,2R,3R,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-3-isocyanocyclopentanecarbonyl]amino]-3-methoxybenzoic acid?

The InChIKey is IFOTXPLMYYEBEF-BMECNEOESA-N. The full InChI is InChI=1S/C32H30Cl2F2N2O4/c1-31(2,3)16-18-14-21(29(39)38-25-12-9-17(30(40)41)13-26(25)42-5)27(20-7-6-8-23(34)28(20)36)32(18,37-4)22-11-10-19(33)15-24(22)35/h6-13,15,18,21,27H,14,16H2,1-3,5H3,(H,38,39)(H,40,41)/t18-,21+,27-,32-/m0/s1.

What are the key properties of 4-[[(1R,2R,3R,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-3-isocyanocyclopentanecarbonyl]amino]-3-methoxybenzoic acid?

4-[[(1R,2R,3R,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-3-isocyanocyclopentanecarbonyl]amino]-3-methoxybenzoic acid has a molecular weight of 615.50 g/mol, XLogP of 8.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,2R,3R,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-3-isocyanocyclopentanecarbonyl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 163632164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).