2-[4-[[[3-chloro-4-[3-[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carbonyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]methyl]phenyl]acetic acid

C47H35Cl4F6N5O7 — CID 91298209

About 2-[4-[[[3-chloro-4-[3-[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carbonyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]methyl]phenyl]acetic acid

2-[4-[[[3-chloro-4-[3-[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carbonyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]methyl]phenyl]acetic acid (PubChem CID 91298209) has the molecular formula C47H35Cl4F6N5O7 and a molecular weight of 1037.62 g/mol. Its IUPAC name is 2-[4-[[[3-chloro-4-[3-[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carbonyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]methyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[[3-chloro-4-[3-[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carbonyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]methyl]phenyl]acetic acid
• PubChem CID: 91298209
• Molecular Formula: C47H35Cl4F6N5O7
• Molecular Weight: 1037.62 g/mol
• Exact Mass: 1035.12
• IUPAC Name: 2-[4-[[[3-chloro-4-[3-[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carbonyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]methyl]phenyl]acetic acid
• SMILES: CC(c1ccc(C(=O)Nc2cccc(C(=O)OC(c3ccnc(Cl)c3)(C(C)c3ccc(C(=O)NCc4ccc(CC(=O)O)cc4)cc3Cl)C(F)(F)F)n2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
• InChI: InChI=1S/C47H35Cl4F6N5O7/c1-24(44(68,46(52,53)54)30-14-16-58-37(50)21-30)32-12-11-29(20-34(32)48)42(66)62-39-5-3-4-36(61-39)43(67)69-45(47(55,56)57,31-15-17-59-38(51)22-31)25(2)33-13-10-28(19-35(33)49)41(65)60-23-27-8-6-26(7-9-27)18-40(63)64/h3-17,19-22,24-25,68H,18,23H2,1-2H3,(H,60,65)(H,63,64)(H,61,62,66)
• InChIKey: KAZSPWOIANOUAT-UHFFFAOYSA-N
• XLogP: 11.27
• TPSA: 180.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.62
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3-chloro-4-[3-[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carbonyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]methyl]phenyl]acetic acid?

The IUPAC name of 2-[4-[[[3-chloro-4-[3-[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carbonyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]methyl]phenyl]acetic acid (CID 91298209) is 2-[4-[[[3-chloro-4-[3-[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carbonyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]methyl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[[[3-chloro-4-[3-[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carbonyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]methyl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[[[3-chloro-4-[3-[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carbonyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]methyl]phenyl]acetic acid is CC(c1ccc(C(=O)Nc2cccc(C(=O)OC(c3ccnc(Cl)c3)(C(C)c3ccc(C(=O)NCc4ccc(CC(=O)O)cc4)cc3Cl)C(F)(F)F)n2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F.

What is the InChIKey of 2-[4-[[[3-chloro-4-[3-[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carbonyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]methyl]phenyl]acetic acid?

The InChIKey is KAZSPWOIANOUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35Cl4F6N5O7/c1-24(44(68,46(52,53)54)30-14-16-58-37(50)21-30)32-12-11-29(20-34(32)48)42(66)62-39-5-3-4-36(61-39)43(67)69-45(47(55,56)57,31-15-17-59-38(51)22-31)25(2)33-13-10-28(19-35(33)49)41(65)60-23-27-8-6-26(7-9-27)18-40(63)64/h3-17,19-22,24-25,68H,18,23H2,1-2H3,(H,60,65)(H,63,64)(H,61,62,66).

What are the key properties of 2-[4-[[[3-chloro-4-[3-[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carbonyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]methyl]phenyl]acetic acid?

2-[4-[[[3-chloro-4-[3-[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carbonyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]methyl]phenyl]acetic acid has a molecular weight of 1037.62 g/mol, XLogP of 11.27, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[3-chloro-4-[3-[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carbonyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 91298209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).