N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yl)-3-isocyanato-2-methylbenzamide

C35H13F47N2O2 — CID 101316192

About N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yl)-3-isocyanato-2-methylbenzamide

N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yl)-3-isocyanato-2-methylbenzamide (PubChem CID 101316192) has the molecular formula C35H13F47N2O2 and a molecular weight of 1386.41 g/mol. Its IUPAC name is N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yl)-3-isocyanato-2-methylbenzamide.

Molecular Properties

• Compound Name: N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yl)-3-isocyanato-2-methylbenzamide
• PubChem CID: 101316192
• Molecular Formula: C35H13F47N2O2
• Molecular Weight: 1386.41 g/mol
• Exact Mass: 1386.02
• IUPAC Name: N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yl)-3-isocyanato-2-methylbenzamide
• SMILES: Cc1c(N=C=O)cccc1C(=O)NC(C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C35H13F47N2O2/c1-8(84-12(86)10-4-3-5-11(9(10)2)83-7-85)6-13(36,37)14(38,39)15(40,41)16(42,43)17(44,45)18(46,47)19(48,49)20(50,51)21(52,53)22(54,55)23(56,57)24(58,59)25(60,61)26(62,63)27(64,65)28(66,67)29(68,69)30(70,71)31(72,73)32(74,75)33(76,77)34(78,79)35(80,81)82/h3-5,8H,6H2,1-2H3,(H,84,86)
• InChIKey: LSOXLCHJVNVLDW-UHFFFAOYSA-N
• XLogP: 17.01
• TPSA: 58.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 26
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1386.41
LogP ≤ 5	17.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yl)-3-isocyanato-2-methylbenzamide?

The IUPAC name of N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yl)-3-isocyanato-2-methylbenzamide (CID 101316192) is N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yl)-3-isocyanato-2-methylbenzamide.

What is the SMILES notation for N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yl)-3-isocyanato-2-methylbenzamide?

The canonical SMILES for N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yl)-3-isocyanato-2-methylbenzamide is Cc1c(N=C=O)cccc1C(=O)NC(C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yl)-3-isocyanato-2-methylbenzamide?

The InChIKey is LSOXLCHJVNVLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H13F47N2O2/c1-8(84-12(86)10-4-3-5-11(9(10)2)83-7-85)6-13(36,37)14(38,39)15(40,41)16(42,43)17(44,45)18(46,47)19(48,49)20(50,51)21(52,53)22(54,55)23(56,57)24(58,59)25(60,61)26(62,63)27(64,65)28(66,67)29(68,69)30(70,71)31(72,73)32(74,75)33(76,77)34(78,79)35(80,81)82/h3-5,8H,6H2,1-2H3,(H,84,86).

What are the key properties of N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yl)-3-isocyanato-2-methylbenzamide?

N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yl)-3-isocyanato-2-methylbenzamide has a molecular weight of 1386.41 g/mol, XLogP of 17.01, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yl)-3-isocyanato-2-methylbenzamide is sourced from PubChem (CID 101316192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).