trans-(1S,2S)-2-[5-[[5-(2,6-dichlorophenyl)-2-fluorophenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid

C21H15Cl2FN2O3 — CID 146451758

About trans-(1S,2S)-2-[5-[[5-(2,6-dichlorophenyl)-2-fluorophenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[5-[[5-(2,6-dichlorophenyl)-2-fluorophenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid (PubChem CID 146451758) has the molecular formula C21H15Cl2FN2O3 and a molecular weight of 433.27 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[[5-(2,6-dichlorophenyl)-2-fluorophenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[5-[[5-(2,6-dichlorophenyl)-2-fluorophenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 146451758
• Molecular Formula: C21H15Cl2FN2O3
• Molecular Weight: 433.27 g/mol
• Exact Mass: 432.04
• IUPAC Name: trans-(1S,2S)-2-[5-[[5-(2,6-dichlorophenyl)-2-fluorophenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid
• SMILES: O=C(O)[C@H]1C[C@@H]1c1cnc(OCc2cc(-c3c(Cl)cccc3Cl)ccc2F)cn1
• InChI: InChI=1S/C21H15Cl2FN2O3/c22-15-2-1-3-16(23)20(15)11-4-5-17(24)12(6-11)10-29-19-9-25-18(8-26-19)13-7-14(13)21(27)28/h1-6,8-9,13-14H,7,10H2,(H,27,28)/t13-,14-/m0/s1
• InChIKey: FLDYCDJZMBMPKX-KBPBESRZSA-N
• XLogP: 5.36
• TPSA: 72.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.27
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[5-[[5-(2,6-dichlorophenyl)-2-fluorophenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1S,2S)-2-[5-[[5-(2,6-dichlorophenyl)-2-fluorophenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid (CID 146451758) is trans-(1S,2S)-2-[5-[[5-(2,6-dichlorophenyl)-2-fluorophenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,2S)-2-[5-[[5-(2,6-dichlorophenyl)-2-fluorophenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1S,2S)-2-[5-[[5-(2,6-dichlorophenyl)-2-fluorophenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@@H]1c1cnc(OCc2cc(-c3c(Cl)cccc3Cl)ccc2F)cn1.

What is the InChIKey of trans-(1S,2S)-2-[5-[[5-(2,6-dichlorophenyl)-2-fluorophenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid?

The InChIKey is FLDYCDJZMBMPKX-KBPBESRZSA-N. The full InChI is InChI=1S/C21H15Cl2FN2O3/c22-15-2-1-3-16(23)20(15)11-4-5-17(24)12(6-11)10-29-19-9-25-18(8-26-19)13-7-14(13)21(27)28/h1-6,8-9,13-14H,7,10H2,(H,27,28)/t13-,14-/m0/s1.

What are the key properties of trans-(1S,2S)-2-[5-[[5-(2,6-dichlorophenyl)-2-fluorophenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid?

trans-(1S,2S)-2-[5-[[5-(2,6-dichlorophenyl)-2-fluorophenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid has a molecular weight of 433.27 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[5-[[5-(2,6-dichlorophenyl)-2-fluorophenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146451758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).