4-(aminomethyl)-N-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-3-[3-[[3-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]benzamide

C32H30FN3O4S — CID 126737924

About 4-(aminomethyl)-N-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-3-[3-[[3-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]benzamide

4-(aminomethyl)-N-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-3-[3-[[3-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]benzamide (PubChem CID 126737924) has the molecular formula C32H30FN3O4S and a molecular weight of 571.67 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-3-[3-[[3-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-(aminomethyl)-N-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-3-[3-[[3-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]benzamide
• PubChem CID: 126737924
• Molecular Formula: C32H30FN3O4S
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.19
• IUPAC Name: 4-(aminomethyl)-N-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-3-[3-[[3-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]benzamide
• SMILES: C=C/C(F)=C(\C=C/C)NC(=O)c1ccc(CN)c(-c2cccc(C(=O)Nc3cccc(SC4CCOC4=O)c3)c2)c1
• InChI: InChI=1S/C32H30FN3O4S/c1-3-7-28(27(33)4-2)36-31(38)22-12-13-23(19-34)26(17-22)20-8-5-9-21(16-20)30(37)35-24-10-6-11-25(18-24)41-29-14-15-40-32(29)39/h3-13,16-18,29H,2,14-15,19,34H2,1H3,(H,35,37)(H,36,38)/b7-3-,28-27-
• InChIKey: VOOBIWHNMLCEDE-QGPWZNEUSA-N
• XLogP: 6.15
• TPSA: 110.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-3-[3-[[3-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]benzamide?

The IUPAC name of 4-(aminomethyl)-N-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-3-[3-[[3-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]benzamide (CID 126737924) is 4-(aminomethyl)-N-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-3-[3-[[3-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]benzamide.

What is the SMILES notation for 4-(aminomethyl)-N-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-3-[3-[[3-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]benzamide?

The canonical SMILES for 4-(aminomethyl)-N-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-3-[3-[[3-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]benzamide is C=C/C(F)=C(\C=C/C)NC(=O)c1ccc(CN)c(-c2cccc(C(=O)Nc3cccc(SC4CCOC4=O)c3)c2)c1.

What is the InChIKey of 4-(aminomethyl)-N-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-3-[3-[[3-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]benzamide?

The InChIKey is VOOBIWHNMLCEDE-QGPWZNEUSA-N. The full InChI is InChI=1S/C32H30FN3O4S/c1-3-7-28(27(33)4-2)36-31(38)22-12-13-23(19-34)26(17-22)20-8-5-9-21(16-20)30(37)35-24-10-6-11-25(18-24)41-29-14-15-40-32(29)39/h3-13,16-18,29H,2,14-15,19,34H2,1H3,(H,35,37)(H,36,38)/b7-3-,28-27-.

What are the key properties of 4-(aminomethyl)-N-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-3-[3-[[3-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]benzamide?

4-(aminomethyl)-N-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-3-[3-[[3-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]benzamide has a molecular weight of 571.67 g/mol, XLogP of 6.15, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-N-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-3-[3-[[3-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 126737924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).