1-[4-[4-[5-[[(1R)-1-[3-(fluoromethyl)phenyl]ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C29H27FN4O4 — CID 118070565

About 1-[4-[4-[5-[[(1R)-1-[3-(fluoromethyl)phenyl]ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[5-[[(1R)-1-[3-(fluoromethyl)phenyl]ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 118070565) has the molecular formula C29H27FN4O4 and a molecular weight of 514.56 g/mol. Its IUPAC name is 1-[4-[4-[5-[[(1R)-1-[3-(fluoromethyl)phenyl]ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[5-[[(1R)-1-[3-(fluoromethyl)phenyl]ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 118070565
• Molecular Formula: C29H27FN4O4
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.20
• IUPAC Name: 1-[4-[4-[5-[[(1R)-1-[3-(fluoromethyl)phenyl]ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1nnn(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1cccc(CF)c1
• InChI: InChI=1S/C29H27FN4O4/c1-18-26(31-28(37)38-19(2)23-5-3-4-20(16-23)17-30)34(33-32-18)25-12-8-22(9-13-25)21-6-10-24(11-7-21)29(14-15-29)27(35)36/h3-13,16,19H,14-15,17H2,1-2H3,(H,31,37)(H,35,36)/t19-/m1/s1
• InChIKey: FMRZORLQPWLFTF-LJQANCHMSA-N
• XLogP: 6.14
• TPSA: 106.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-[[(1R)-1-[3-(fluoromethyl)phenyl]ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[5-[[(1R)-1-[3-(fluoromethyl)phenyl]ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 118070565) is 1-[4-[4-[5-[[(1R)-1-[3-(fluoromethyl)phenyl]ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[5-[[(1R)-1-[3-(fluoromethyl)phenyl]ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[5-[[(1R)-1-[3-(fluoromethyl)phenyl]ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1nnn(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1cccc(CF)c1.

What is the InChIKey of 1-[4-[4-[5-[[(1R)-1-[3-(fluoromethyl)phenyl]ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is FMRZORLQPWLFTF-LJQANCHMSA-N. The full InChI is InChI=1S/C29H27FN4O4/c1-18-26(31-28(37)38-19(2)23-5-3-4-20(16-23)17-30)34(33-32-18)25-12-8-22(9-13-25)21-6-10-24(11-7-21)29(14-15-29)27(35)36/h3-13,16,19H,14-15,17H2,1-2H3,(H,31,37)(H,35,36)/t19-/m1/s1.

What are the key properties of 1-[4-[4-[5-[[(1R)-1-[3-(fluoromethyl)phenyl]ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[5-[[(1R)-1-[3-(fluoromethyl)phenyl]ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 514.56 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[5-[[(1R)-1-[3-(fluoromethyl)phenyl]ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118070565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).