4-amino-2-fluoro-6-methylbenzamide;3-[5-[2,6-dimethoxy-4-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]phenyl]naphthalen-1-yl]propanoic acid;1,1,1-trifluorobutane

C42H53F4N3O6 — CID 177031777

About 4-amino-2-fluoro-6-methylbenzamide;3-[5-[2,6-dimethoxy-4-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]phenyl]naphthalen-1-yl]propanoic acid;1,1,1-trifluorobutane

4-amino-2-fluoro-6-methylbenzamide;3-[5-[2,6-dimethoxy-4-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]phenyl]naphthalen-1-yl]propanoic acid;1,1,1-trifluorobutane (PubChem CID 177031777) has the molecular formula C42H53F4N3O6 and a molecular weight of 771.89 g/mol. Its IUPAC name is 4-amino-2-fluoro-6-methylbenzamide;3-[5-[2,6-dimethoxy-4-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]phenyl]naphthalen-1-yl]propanoic acid;1,1,1-trifluorobutane.

Molecular Properties

• Compound Name: 4-amino-2-fluoro-6-methylbenzamide;3-[5-[2,6-dimethoxy-4-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]phenyl]naphthalen-1-yl]propanoic acid;1,1,1-trifluorobutane
• PubChem CID: 177031777
• Molecular Formula: C42H53F4N3O6
• Molecular Weight: 771.89 g/mol
• Exact Mass: 771.39
• IUPAC Name: 4-amino-2-fluoro-6-methylbenzamide;3-[5-[2,6-dimethoxy-4-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]phenyl]naphthalen-1-yl]propanoic acid;1,1,1-trifluorobutane
• SMILES: CCCC(F)(F)F.COc1cc(COC2CCN(C(C)C)CC2)cc(OC)c1-c1cccc2c(CCC(=O)O)cccc12.Cc1cc(N)cc(F)c1C(N)=O
• InChI: InChI=1S/C30H37NO5.C8H9FN2O.C4H7F3/c1-20(2)31-15-13-23(14-16-31)36-19-21-17-27(34-3)30(28(18-21)35-4)26-10-6-8-24-22(11-12-29(32)33)7-5-9-25(24)26;1-4-2-5(10)3-6(9)7(4)8(11)12;1-2-3-4(5,6)7/h5-10,17-18,20,23H,11-16,19H2,1-4H3,(H,32,33);2-3H,10H2,1H3,(H2,11,12);2-3H2,1H3
• InChIKey: GUWQVBCXUFIDMI-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 137.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.89
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-fluoro-6-methylbenzamide;3-[5-[2,6-dimethoxy-4-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]phenyl]naphthalen-1-yl]propanoic acid;1,1,1-trifluorobutane?

The IUPAC name of 4-amino-2-fluoro-6-methylbenzamide;3-[5-[2,6-dimethoxy-4-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]phenyl]naphthalen-1-yl]propanoic acid;1,1,1-trifluorobutane (CID 177031777) is 4-amino-2-fluoro-6-methylbenzamide;3-[5-[2,6-dimethoxy-4-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]phenyl]naphthalen-1-yl]propanoic acid;1,1,1-trifluorobutane.

What is the SMILES notation for 4-amino-2-fluoro-6-methylbenzamide;3-[5-[2,6-dimethoxy-4-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]phenyl]naphthalen-1-yl]propanoic acid;1,1,1-trifluorobutane?

The canonical SMILES for 4-amino-2-fluoro-6-methylbenzamide;3-[5-[2,6-dimethoxy-4-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]phenyl]naphthalen-1-yl]propanoic acid;1,1,1-trifluorobutane is CCCC(F)(F)F.COc1cc(COC2CCN(C(C)C)CC2)cc(OC)c1-c1cccc2c(CCC(=O)O)cccc12.Cc1cc(N)cc(F)c1C(N)=O.

What is the InChIKey of 4-amino-2-fluoro-6-methylbenzamide;3-[5-[2,6-dimethoxy-4-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]phenyl]naphthalen-1-yl]propanoic acid;1,1,1-trifluorobutane?

The InChIKey is GUWQVBCXUFIDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO5.C8H9FN2O.C4H7F3/c1-20(2)31-15-13-23(14-16-31)36-19-21-17-27(34-3)30(28(18-21)35-4)26-10-6-8-24-22(11-12-29(32)33)7-5-9-25(24)26;1-4-2-5(10)3-6(9)7(4)8(11)12;1-2-3-4(5,6)7/h5-10,17-18,20,23H,11-16,19H2,1-4H3,(H,32,33);2-3H,10H2,1H3,(H2,11,12);2-3H2,1H3.

What are the key properties of 4-amino-2-fluoro-6-methylbenzamide;3-[5-[2,6-dimethoxy-4-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]phenyl]naphthalen-1-yl]propanoic acid;1,1,1-trifluorobutane?

4-amino-2-fluoro-6-methylbenzamide;3-[5-[2,6-dimethoxy-4-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]phenyl]naphthalen-1-yl]propanoic acid;1,1,1-trifluorobutane has a molecular weight of 771.89 g/mol, XLogP of 9.09, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-fluoro-6-methylbenzamide;3-[5-[2,6-dimethoxy-4-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]phenyl]naphthalen-1-yl]propanoic acid;1,1,1-trifluorobutane is sourced from PubChem (CID 177031777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).