2-[5-cyano-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid

C18H17F6N3O5 — CID 146257856

IUPAC2-[5-cyano-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid
SMILESN#Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(OCC(=O)O)c1
InChIInChI=1S/C18H17F6N3O5/c19-17(20,21)15(18(22,23)24)32-16(30)27-5-3-26(4-6-27)9-12-2-1-11(8-25)7-13(12)31-10-14(28)29/h1-2,7,15H,3-6,9-10H2,(H,28,29)
InChIKeyZAQMECVUGGTZQN-UHFFFAOYSA-N
MW469.34 g/mol
LogP2.77
Rot. Bonds6

About 2-[5-cyano-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid

2-[5-cyano-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 146257856) has the molecular formula C18H17F6N3O5 and a molecular weight of 469.34 g/mol. Its IUPAC name is 2-[5-cyano-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-cyano-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid
PubChem CID146257856
Molecular FormulaC18H17F6N3O5
Molecular Weight469.34 g/mol
Exact Mass469.11
IUPAC Name2-[5-cyano-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid
SMILESN#Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(OCC(=O)O)c1
InChIInChI=1S/C18H17F6N3O5/c19-17(20,21)15(18(22,23)24)32-16(30)27-5-3-26(4-6-27)9-12-2-1-11(8-25)7-13(12)31-10-14(28)29/h1-2,7,15H,3-6,9-10H2,(H,28,29)
InChIKeyZAQMECVUGGTZQN-UHFFFAOYSA-N
XLogP2.77
TPSA103.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[5-cyano-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid (CID 146257856) is 2-[5-cyano-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[5-cyano-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[5-cyano-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid is N#Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(OCC(=O)O)c1.
What is the InChIKey of 2-[5-cyano-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is ZAQMECVUGGTZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N3O5/c19-17(20,21)15(18(22,23)24)32-16(30)27-5-3-26(4-6-27)9-12-2-1-11(8-25)7-13(12)31-10-14(28)29/h1-2,7,15H,3-6,9-10H2,(H,28,29).
What are the key properties of 2-[5-cyano-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid?
2-[5-cyano-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 469.34 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 146257856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).