N-[2-[4-[2-(but-3-enylcarbamoylamino)propan-2-yl]-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide

C33H35ClF4N4O5 — CID 162596445

About N-[2-[4-[2-(but-3-enylcarbamoylamino)propan-2-yl]-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide

N-[2-[4-[2-(but-3-enylcarbamoylamino)propan-2-yl]-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide (PubChem CID 162596445) has the molecular formula C33H35ClF4N4O5 and a molecular weight of 679.11 g/mol. Its IUPAC name is N-[2-[4-[2-(but-3-enylcarbamoylamino)propan-2-yl]-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[4-[2-(but-3-enylcarbamoylamino)propan-2-yl]-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
• PubChem CID: 162596445
• Molecular Formula: C33H35ClF4N4O5
• Molecular Weight: 679.11 g/mol
• Exact Mass: 678.22
• IUPAC Name: N-[2-[4-[2-(but-3-enylcarbamoylamino)propan-2-yl]-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
• SMILES: C=CCCNC(=O)NC(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(O)(CNC(=O)c2ccc(OC3CC3)c(OC)c2)C(F)(F)F)c1
• InChI: InChI=1S/C33H35ClF4N4O5/c1-5-6-13-39-30(44)42-31(2,3)21-16-25(19-7-11-24(35)23(34)14-19)41-28(17-21)32(45,33(36,37)38)18-40-29(43)20-8-12-26(27(15-20)46-4)47-22-9-10-22/h5,7-8,11-12,14-17,22,45H,1,6,9-10,13,18H2,2-4H3,(H,40,43)(H2,39,42,44)
• InChIKey: OPPIZMLEGHEIHB-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 121.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.11
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(but-3-enylcarbamoylamino)propan-2-yl]-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?

The IUPAC name of N-[2-[4-[2-(but-3-enylcarbamoylamino)propan-2-yl]-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide (CID 162596445) is N-[2-[4-[2-(but-3-enylcarbamoylamino)propan-2-yl]-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide.

What is the SMILES notation for N-[2-[4-[2-(but-3-enylcarbamoylamino)propan-2-yl]-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?

The canonical SMILES for N-[2-[4-[2-(but-3-enylcarbamoylamino)propan-2-yl]-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide is C=CCCNC(=O)NC(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(O)(CNC(=O)c2ccc(OC3CC3)c(OC)c2)C(F)(F)F)c1.

What is the InChIKey of N-[2-[4-[2-(but-3-enylcarbamoylamino)propan-2-yl]-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?

The InChIKey is OPPIZMLEGHEIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClF4N4O5/c1-5-6-13-39-30(44)42-31(2,3)21-16-25(19-7-11-24(35)23(34)14-19)41-28(17-21)32(45,33(36,37)38)18-40-29(43)20-8-12-26(27(15-20)46-4)47-22-9-10-22/h5,7-8,11-12,14-17,22,45H,1,6,9-10,13,18H2,2-4H3,(H,40,43)(H2,39,42,44).

What are the key properties of N-[2-[4-[2-(but-3-enylcarbamoylamino)propan-2-yl]-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?

N-[2-[4-[2-(but-3-enylcarbamoylamino)propan-2-yl]-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide has a molecular weight of 679.11 g/mol, XLogP of 6.38, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[2-(but-3-enylcarbamoylamino)propan-2-yl]-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide is sourced from PubChem (CID 162596445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).