5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6R)-4-(3,4-dichlorophenyl)-6-prop-2-enylpiperidin-3-yl]furan-2-carboxamide

C23H22Cl4N4O2 — CID 155520797

About 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6R)-4-(3,4-dichlorophenyl)-6-prop-2-enylpiperidin-3-yl]furan-2-carboxamide

5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6R)-4-(3,4-dichlorophenyl)-6-prop-2-enylpiperidin-3-yl]furan-2-carboxamide (PubChem CID 155520797) has the molecular formula C23H22Cl4N4O2 and a molecular weight of 528.27 g/mol. Its IUPAC name is 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6R)-4-(3,4-dichlorophenyl)-6-prop-2-enylpiperidin-3-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6R)-4-(3,4-dichlorophenyl)-6-prop-2-enylpiperidin-3-yl]furan-2-carboxamide
• PubChem CID: 155520797
• Molecular Formula: C23H22Cl4N4O2
• Molecular Weight: 528.27 g/mol
• Exact Mass: 526.05
• IUPAC Name: 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6R)-4-(3,4-dichlorophenyl)-6-prop-2-enylpiperidin-3-yl]furan-2-carboxamide
• SMILES: C=CC[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)[C@H](NC(=O)c2cc(-c3c(Cl)cnn3C)c(Cl)o2)CN1
• InChI: InChI=1S/C23H22Cl4N4O2/c1-3-4-13-8-14(12-5-6-16(24)17(25)7-12)19(11-28-13)30-23(32)20-9-15(22(27)33-20)21-18(26)10-29-31(21)2/h3,5-7,9-10,13-14,19,28H,1,4,8,11H2,2H3,(H,30,32)/t13-,14+,19-/m1/s1
• InChIKey: MZOUEQSXMBURJJ-BIENJYKASA-N
• XLogP: 6.11
• TPSA: 72.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.27
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6R)-4-(3,4-dichlorophenyl)-6-prop-2-enylpiperidin-3-yl]furan-2-carboxamide?

The IUPAC name of 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6R)-4-(3,4-dichlorophenyl)-6-prop-2-enylpiperidin-3-yl]furan-2-carboxamide (CID 155520797) is 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6R)-4-(3,4-dichlorophenyl)-6-prop-2-enylpiperidin-3-yl]furan-2-carboxamide.

What is the SMILES notation for 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6R)-4-(3,4-dichlorophenyl)-6-prop-2-enylpiperidin-3-yl]furan-2-carboxamide?

The canonical SMILES for 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6R)-4-(3,4-dichlorophenyl)-6-prop-2-enylpiperidin-3-yl]furan-2-carboxamide is C=CC[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)[C@H](NC(=O)c2cc(-c3c(Cl)cnn3C)c(Cl)o2)CN1.

What is the InChIKey of 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6R)-4-(3,4-dichlorophenyl)-6-prop-2-enylpiperidin-3-yl]furan-2-carboxamide?

The InChIKey is MZOUEQSXMBURJJ-BIENJYKASA-N. The full InChI is InChI=1S/C23H22Cl4N4O2/c1-3-4-13-8-14(12-5-6-16(24)17(25)7-12)19(11-28-13)30-23(32)20-9-15(22(27)33-20)21-18(26)10-29-31(21)2/h3,5-7,9-10,13-14,19,28H,1,4,8,11H2,2H3,(H,30,32)/t13-,14+,19-/m1/s1.

What are the key properties of 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6R)-4-(3,4-dichlorophenyl)-6-prop-2-enylpiperidin-3-yl]furan-2-carboxamide?

5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6R)-4-(3,4-dichlorophenyl)-6-prop-2-enylpiperidin-3-yl]furan-2-carboxamide has a molecular weight of 528.27 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6R)-4-(3,4-dichlorophenyl)-6-prop-2-enylpiperidin-3-yl]furan-2-carboxamide is sourced from PubChem (CID 155520797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).