(E)-3-[2-acetamido-4-chloro-5-(2-hydroxypropan-2-yl)phenyl]prop-2-enoic acid;N-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(2-hydroxypropan-2-yl)phenyl]acetamide

C₄₁H₄₇Cl₂FN₄O₇ — CID 161329715

About (E)-3-[2-acetamido-4-chloro-5-(2-hydroxypropan-2-yl)phenyl]prop-2-enoic acid;N-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(2-hydroxypropan-2-yl)phenyl]acetamide

(E)-3-[2-acetamido-4-chloro-5-(2-hydroxypropan-2-yl)phenyl]prop-2-enoic acid;N-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(2-hydroxypropan-2-yl)phenyl]acetamide (PubChem CID 161329715) has the molecular formula C₄₁H₄₇Cl₂FN₄O₇ and a molecular weight of 797.75 g/mol. Its IUPAC name is (E)-3-[2-acetamido-4-chloro-5-(2-hydroxypropan-2-yl)phenyl]prop-2-enoic acid;N-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(2-hydroxypropan-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: (E)-3-[2-acetamido-4-chloro-5-(2-hydroxypropan-2-yl)phenyl]prop-2-enoic acid;N-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(2-hydroxypropan-2-yl)phenyl]acetamide
• PubChem CID: 161329715
• Molecular Formula: C₄₁H₄₇Cl₂FN₄O₇
• Molecular Weight: 797.75 g/mol
• Exact Mass: 796.28
• IUPAC Name: (E)-3-[2-acetamido-4-chloro-5-(2-hydroxypropan-2-yl)phenyl]prop-2-enoic acid;N-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(2-hydroxypropan-2-yl)phenyl]acetamide
• SMILES: CC(=O)Nc1cc(Cl)c(C(C)(C)O)cc1/C=C/C(=O)N1C2CCC1CN(Cc1ccc(F)cc1)C2.CC(=O)Nc1cc(Cl)c(C(C)(C)O)cc1/C=C/C(=O)O
• InChI: InChI=1S/C27H31ClFN3O3.C14H16ClNO4/c1-17(33)30-25-13-24(28)23(27(2,3)35)12-19(25)6-11-26(34)32-21-9-10-22(32)16-31(15-21)14-18-4-7-20(29)8-5-18;1-8(17)16-12-7-11(15)10(14(2,3)20)6-9(12)4-5-13(18)19/h4-8,11-13,21-22,35H,9-10,14-16H2,1-3H3,(H,30,33);4-7,20H,1-3H3,(H,16,17)(H,18,19)/b11-6+;5-4+
• InChIKey: VLGINSBTQKYUAN-AEQDPHLCSA-N
• XLogP: 7.18
• TPSA: 159.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.75
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-acetamido-4-chloro-5-(2-hydroxypropan-2-yl)phenyl]prop-2-enoic acid;N-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(2-hydroxypropan-2-yl)phenyl]acetamide?

The IUPAC name of (E)-3-[2-acetamido-4-chloro-5-(2-hydroxypropan-2-yl)phenyl]prop-2-enoic acid;N-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(2-hydroxypropan-2-yl)phenyl]acetamide (CID 161329715) is (E)-3-[2-acetamido-4-chloro-5-(2-hydroxypropan-2-yl)phenyl]prop-2-enoic acid;N-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(2-hydroxypropan-2-yl)phenyl]acetamide.

What is the SMILES notation for (E)-3-[2-acetamido-4-chloro-5-(2-hydroxypropan-2-yl)phenyl]prop-2-enoic acid;N-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(2-hydroxypropan-2-yl)phenyl]acetamide?

The canonical SMILES for (E)-3-[2-acetamido-4-chloro-5-(2-hydroxypropan-2-yl)phenyl]prop-2-enoic acid;N-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(2-hydroxypropan-2-yl)phenyl]acetamide is CC(=O)Nc1cc(Cl)c(C(C)(C)O)cc1/C=C/C(=O)N1C2CCC1CN(Cc1ccc(F)cc1)C2.CC(=O)Nc1cc(Cl)c(C(C)(C)O)cc1/C=C/C(=O)O.

What is the InChIKey of (E)-3-[2-acetamido-4-chloro-5-(2-hydroxypropan-2-yl)phenyl]prop-2-enoic acid;N-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(2-hydroxypropan-2-yl)phenyl]acetamide?

The InChIKey is VLGINSBTQKYUAN-AEQDPHLCSA-N. The full InChI is InChI=1S/C27H31ClFN3O3.C14H16ClNO4/c1-17(33)30-25-13-24(28)23(27(2,3)35)12-19(25)6-11-26(34)32-21-9-10-22(32)16-31(15-21)14-18-4-7-20(29)8-5-18;1-8(17)16-12-7-11(15)10(14(2,3)20)6-9(12)4-5-13(18)19/h4-8,11-13,21-22,35H,9-10,14-16H2,1-3H3,(H,30,33);4-7,20H,1-3H3,(H,16,17)(H,18,19)/b11-6+;5-4+.

What are the key properties of (E)-3-[2-acetamido-4-chloro-5-(2-hydroxypropan-2-yl)phenyl]prop-2-enoic acid;N-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(2-hydroxypropan-2-yl)phenyl]acetamide?

(E)-3-[2-acetamido-4-chloro-5-(2-hydroxypropan-2-yl)phenyl]prop-2-enoic acid;N-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(2-hydroxypropan-2-yl)phenyl]acetamide has a molecular weight of 797.75 g/mol, XLogP of 7.18, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-acetamido-4-chloro-5-(2-hydroxypropan-2-yl)phenyl]prop-2-enoic acid;N-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(2-hydroxypropan-2-yl)phenyl]acetamide is sourced from PubChem (CID 161329715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161329715 — identifiers, structure, computed properties (public domain)

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