N-[(Z)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide;2-phenyl-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile

C35H36F4N6O3 — CID 135520546

About N-[(Z)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide;2-phenyl-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile

N-[(Z)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide;2-phenyl-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile (PubChem CID 135520546) has the molecular formula C35H36F4N6O3 and a molecular weight of 664.70 g/mol. Its IUPAC name is N-[(Z)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide;2-phenyl-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile.

Molecular Properties

• Compound Name: N-[(Z)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide;2-phenyl-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile
• PubChem CID: 135520546
• Molecular Formula: C35H36F4N6O3
• Molecular Weight: 664.70 g/mol
• Exact Mass: 664.28
• IUPAC Name: N-[(Z)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide;2-phenyl-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile
• SMILES: CCCCC(C#N)(Cn1cncn1)c1ccccc1.O=C(Cc1ccccc1)N/C(=N\OCC1CC1)c1c(OC(F)F)ccc(F)c1F
• InChI: InChI=1S/C20H18F4N2O3.C15H18N4/c21-14-8-9-15(29-20(23)24)17(18(14)22)19(26-28-11-13-6-7-13)25-16(27)10-12-4-2-1-3-5-12;1-2-3-9-15(10-16,11-19-13-17-12-18-19)14-7-5-4-6-8-14/h1-5,8-9,13,20H,6-7,10-11H2,(H,25,26,27);4-8,12-13H,2-3,9,11H2,1H3
• InChIKey: YUPFJFUMMAWFAF-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 114.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.70
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide;2-phenyl-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile?

The IUPAC name of N-[(Z)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide;2-phenyl-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile (CID 135520546) is N-[(Z)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide;2-phenyl-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile.

What is the SMILES notation for N-[(Z)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide;2-phenyl-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile?

The canonical SMILES for N-[(Z)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide;2-phenyl-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile is CCCCC(C#N)(Cn1cncn1)c1ccccc1.O=C(Cc1ccccc1)N/C(=N\OCC1CC1)c1c(OC(F)F)ccc(F)c1F.

What is the InChIKey of N-[(Z)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide;2-phenyl-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile?

The InChIKey is YUPFJFUMMAWFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N2O3.C15H18N4/c21-14-8-9-15(29-20(23)24)17(18(14)22)19(26-28-11-13-6-7-13)25-16(27)10-12-4-2-1-3-5-12;1-2-3-9-15(10-16,11-19-13-17-12-18-19)14-7-5-4-6-8-14/h1-5,8-9,13,20H,6-7,10-11H2,(H,25,26,27);4-8,12-13H,2-3,9,11H2,1H3.

What are the key properties of N-[(Z)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide;2-phenyl-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile?

N-[(Z)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide;2-phenyl-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile has a molecular weight of 664.70 g/mol, XLogP of 6.94, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide;2-phenyl-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile is sourced from PubChem (CID 135520546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).