1-N-[4-[[(1E,6Z)-cycloocta-1,3,6-trien-1-yl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;prop-1-yne

C38H45F2N3O3 — CID 142242228

About 1-N-[4-[[(1E,6Z)-cycloocta-1,3,6-trien-1-yl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;prop-1-yne

1-N-[4-[[(1E,6Z)-cycloocta-1,3,6-trien-1-yl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;prop-1-yne (PubChem CID 142242228) has the molecular formula C38H45F2N3O3 and a molecular weight of 629.79 g/mol. Its IUPAC name is 1-N-[4-[[(1E,6Z)-cycloocta-1,3,6-trien-1-yl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;prop-1-yne.

Molecular Properties

• Compound Name: 1-N-[4-[[(1E,6Z)-cycloocta-1,3,6-trien-1-yl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;prop-1-yne
• PubChem CID: 142242228
• Molecular Formula: C38H45F2N3O3
• Molecular Weight: 629.79 g/mol
• Exact Mass: 629.34
• IUPAC Name: 1-N-[4-[[(1E,6Z)-cycloocta-1,3,6-trien-1-yl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;prop-1-yne
• SMILES: C#CC.C#Cc1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNC/C2=C/C=CC/C=C\C2)cc(C(=O)N(CCC)CCC)c1
• InChI: InChI=1S/C35H41F2N3O3.C3H4/c1-4-14-40(15-5-2)35(43)29-17-25(6-3)16-28(21-29)34(42)39-32(20-27-18-30(36)22-31(37)19-27)33(41)24-38-23-26-12-10-8-7-9-11-13-26;1-3-2/h3,8-12,16-19,21-22,32-33,38,41H,4-5,7,13-15,20,23-24H2,1-2H3,(H,39,42);1H,2H3/b10-8?,11-9-,26-12+
• InChIKey: MEDCFOYCPHUKDL-YBSBHGDISA-N
• XLogP: 5.97
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.79
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[[(1E,6Z)-cycloocta-1,3,6-trien-1-yl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;prop-1-yne?

The IUPAC name of 1-N-[4-[[(1E,6Z)-cycloocta-1,3,6-trien-1-yl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;prop-1-yne (CID 142242228) is 1-N-[4-[[(1E,6Z)-cycloocta-1,3,6-trien-1-yl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;prop-1-yne.

What is the SMILES notation for 1-N-[4-[[(1E,6Z)-cycloocta-1,3,6-trien-1-yl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;prop-1-yne?

The canonical SMILES for 1-N-[4-[[(1E,6Z)-cycloocta-1,3,6-trien-1-yl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;prop-1-yne is C#CC.C#Cc1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNC/C2=C/C=CC/C=C\C2)cc(C(=O)N(CCC)CCC)c1.

What is the InChIKey of 1-N-[4-[[(1E,6Z)-cycloocta-1,3,6-trien-1-yl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;prop-1-yne?

The InChIKey is MEDCFOYCPHUKDL-YBSBHGDISA-N. The full InChI is InChI=1S/C35H41F2N3O3.C3H4/c1-4-14-40(15-5-2)35(43)29-17-25(6-3)16-28(21-29)34(42)39-32(20-27-18-30(36)22-31(37)19-27)33(41)24-38-23-26-12-10-8-7-9-11-13-26;1-3-2/h3,8-12,16-19,21-22,32-33,38,41H,4-5,7,13-15,20,23-24H2,1-2H3,(H,39,42);1H,2H3/b10-8?,11-9-,26-12+;.

What are the key properties of 1-N-[4-[[(1E,6Z)-cycloocta-1,3,6-trien-1-yl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;prop-1-yne?

1-N-[4-[[(1E,6Z)-cycloocta-1,3,6-trien-1-yl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;prop-1-yne has a molecular weight of 629.79 g/mol, XLogP of 5.97, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[[(1E,6Z)-cycloocta-1,3,6-trien-1-yl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;prop-1-yne is sourced from PubChem (CID 142242228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).