N-[5-[4-(acetamidomethyl)phenyl]-2-fluoro-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen

C27H27FN2O4 — CID 158937440

About N-[5-[4-(acetamidomethyl)phenyl]-2-fluoro-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen

N-[5-[4-(acetamidomethyl)phenyl]-2-fluoro-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 158937440) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is N-[5-[4-(acetamidomethyl)phenyl]-2-fluoro-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[5-[4-(acetamidomethyl)phenyl]-2-fluoro-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
• PubChem CID: 158937440
• Molecular Formula: C27H27FN2O4
• Molecular Weight: 462.52 g/mol
• Exact Mass: 462.20
• IUPAC Name: N-[5-[4-(acetamidomethyl)phenyl]-2-fluoro-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
• SMILES: CC(=O)NCc1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc2C)cc1.[H][H]
• InChI: InChI=1S/C27H25FN2O4.H2/c1-16-11-22(28)23(13-21(16)19-5-3-18(4-6-19)14-29-17(2)31)30-26(32)27(9-10-27)20-7-8-24-25(12-20)34-15-33-24;/h3-8,11-13H,9-10,14-15H2,1-2H3,(H,29,31)(H,30,32);1H
• InChIKey: JJVCYTASGKPDEN-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.52
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(acetamidomethyl)phenyl]-2-fluoro-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen?

The IUPAC name of N-[5-[4-(acetamidomethyl)phenyl]-2-fluoro-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen (CID 158937440) is N-[5-[4-(acetamidomethyl)phenyl]-2-fluoro-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen.

What is the SMILES notation for N-[5-[4-(acetamidomethyl)phenyl]-2-fluoro-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen?

The canonical SMILES for N-[5-[4-(acetamidomethyl)phenyl]-2-fluoro-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen is CC(=O)NCc1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc2C)cc1.[H][H].

What is the InChIKey of N-[5-[4-(acetamidomethyl)phenyl]-2-fluoro-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen?

The InChIKey is JJVCYTASGKPDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O4.H2/c1-16-11-22(28)23(13-21(16)19-5-3-18(4-6-19)14-29-17(2)31)30-26(32)27(9-10-27)20-7-8-24-25(12-20)34-15-33-24;/h3-8,11-13H,9-10,14-15H2,1-2H3,(H,29,31)(H,30,32);1H.

What are the key properties of N-[5-[4-(acetamidomethyl)phenyl]-2-fluoro-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen?

N-[5-[4-(acetamidomethyl)phenyl]-2-fluoro-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 462.52 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-(acetamidomethyl)phenyl]-2-fluoro-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 158937440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).