1-N-[4-[benzamido(propyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide

C37H44F2N4O4 — CID 23398838

About 1-N-[4-[benzamido(propyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide

1-N-[4-[benzamido(propyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide (PubChem CID 23398838) has the molecular formula C37H44F2N4O4 and a molecular weight of 646.78 g/mol. Its IUPAC name is 1-N-[4-[benzamido(propyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[benzamido(propyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide
• PubChem CID: 23398838
• Molecular Formula: C37H44F2N4O4
• Molecular Weight: 646.78 g/mol
• Exact Mass: 646.33
• IUPAC Name: 1-N-[4-[benzamido(propyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide
• SMILES: CC#Cc1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CN(CCC)NC(=O)c2ccccc2)cc(C(=O)N(CCC)CCC)c1
• InChI: InChI=1S/C37H44F2N4O4/c1-5-12-26-18-29(23-30(19-26)37(47)42(15-6-2)16-7-3)35(45)40-33(22-27-20-31(38)24-32(39)21-27)34(44)25-43(17-8-4)41-36(46)28-13-10-9-11-14-28/h9-11,13-14,18-21,23-24,33-34,44H,6-8,15-17,22,25H2,1-4H3,(H,40,45)(H,41,46)
• InChIKey: ZQWFQGYACBZBEW-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.78
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[benzamido(propyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[4-[benzamido(propyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide (CID 23398838) is 1-N-[4-[benzamido(propyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[4-[benzamido(propyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[4-[benzamido(propyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide is CC#Cc1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CN(CCC)NC(=O)c2ccccc2)cc(C(=O)N(CCC)CCC)c1.

What is the InChIKey of 1-N-[4-[benzamido(propyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide?

The InChIKey is ZQWFQGYACBZBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F2N4O4/c1-5-12-26-18-29(23-30(19-26)37(47)42(15-6-2)16-7-3)35(45)40-33(22-27-20-31(38)24-32(39)21-27)34(44)25-43(17-8-4)41-36(46)28-13-10-9-11-14-28/h9-11,13-14,18-21,23-24,33-34,44H,6-8,15-17,22,25H2,1-4H3,(H,40,45)(H,41,46).

What are the key properties of 1-N-[4-[benzamido(propyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide?

1-N-[4-[benzamido(propyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide has a molecular weight of 646.78 g/mol, XLogP of 5.36, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[benzamido(propyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 23398838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).