2-[5-chloro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]acetic acid

C21H23ClF6N2O5 — CID 134522522

IUPAC2-[5-chloro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)ccc1CN1CCCC12CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2
InChIInChI=1S/C21H23ClF6N2O5/c22-14-3-2-13(15(10-14)34-12-16(31)32)11-30-7-1-4-19(30)5-8-29(9-6-19)18(33)35-17(20(23,24)25)21(26,27)28/h2-3,10,17H,1,4-9,11-12H2,(H,31,32)
InChIKeyKDTYZMOQCIVOQR-UHFFFAOYSA-N
MW532.87 g/mol
LogP4.86
Rot. Bonds6

About 2-[5-chloro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]acetic acid

2-[5-chloro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]acetic acid (PubChem CID 134522522) has the molecular formula C21H23ClF6N2O5 and a molecular weight of 532.87 g/mol. Its IUPAC name is 2-[5-chloro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]acetic acid
PubChem CID134522522
Molecular FormulaC21H23ClF6N2O5
Molecular Weight532.87 g/mol
Exact Mass532.12
IUPAC Name2-[5-chloro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)ccc1CN1CCCC12CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2
InChIInChI=1S/C21H23ClF6N2O5/c22-14-3-2-13(15(10-14)34-12-16(31)32)11-30-7-1-4-19(30)5-8-29(9-6-19)18(33)35-17(20(23,24)25)21(26,27)28/h2-3,10,17H,1,4-9,11-12H2,(H,31,32)
InChIKeyKDTYZMOQCIVOQR-UHFFFAOYSA-N
XLogP4.86
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.87
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-chloro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[5-chloro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]acetic acid (CID 134522522) is 2-[5-chloro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[5-chloro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]acetic acid is O=C(O)COc1cc(Cl)ccc1CN1CCCC12CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2.
What is the InChIKey of 2-[5-chloro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is KDTYZMOQCIVOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF6N2O5/c22-14-3-2-13(15(10-14)34-12-16(31)32)11-30-7-1-4-19(30)5-8-29(9-6-19)18(33)35-17(20(23,24)25)21(26,27)28/h2-3,10,17H,1,4-9,11-12H2,(H,31,32).
What are the key properties of 2-[5-chloro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]acetic acid?
2-[5-chloro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 532.87 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 134522522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).