1-[[5-fluoro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]piperidine-4-carboxylic acid

C26H32F7N3O4 — CID 153313472

IUPAC1-[[5-fluoro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2cc(F)ccc2CN2CCC3(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)C2)CC1
InChIInChI=1S/C26H32F7N3O4/c27-20-2-1-18(19(13-20)15-34-8-3-17(4-9-34)21(37)38)14-35-10-5-24(16-35)6-11-36(12-7-24)23(39)40-22(25(28,29)30)26(31,32)33/h1-2,13,17,22H,3-12,14-16H2,(H,37,38)
InChIKeyGVAKIRYVSBLQMV-UHFFFAOYSA-N
MW583.55 g/mol
LogP5.04
Rot. Bonds6

About 1-[[5-fluoro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]piperidine-4-carboxylic acid

1-[[5-fluoro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 153313472) has the molecular formula C26H32F7N3O4 and a molecular weight of 583.55 g/mol. Its IUPAC name is 1-[[5-fluoro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[5-fluoro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID153313472
Molecular FormulaC26H32F7N3O4
Molecular Weight583.55 g/mol
Exact Mass583.23
IUPAC Name1-[[5-fluoro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2cc(F)ccc2CN2CCC3(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)C2)CC1
InChIInChI=1S/C26H32F7N3O4/c27-20-2-1-18(19(13-20)15-34-8-3-17(4-9-34)21(37)38)14-35-10-5-24(16-35)6-11-36(12-7-24)23(39)40-22(25(28,29)30)26(31,32)33/h1-2,13,17,22H,3-12,14-16H2,(H,37,38)
InChIKeyGVAKIRYVSBLQMV-UHFFFAOYSA-N
XLogP5.04
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.55
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[5-fluoro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10030020, Example 164
CID 132114868
US10030020, Example 239
CID 132132743
US10030020, Example 238
CID 132132744
US10030020, Example 244
CID 132132889
US10030020, Example 245
CID 132132895
US10030020, Example 262
CID 132132897
US10030020, Example 247
CID 132132902
US10093635, Example 25
CID 134496358
1-[[2-[[8-(1,1,1,3,3,3-Hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-5-methylphenyl]methyl]piperidine-4-carboxylic acid
CID 132131793
1-[[4-[[8-(1,1,1,3,3,3-Hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methylphenyl]methyl]piperidine-4-carboxylic acid
CID 132131809
1-[[2-Methyl-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]piperidine-4-carboxylic acid
CID 132132059
2-[2-[[8-(1,1,1,3,3,3-Hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid
CID 132136153

Frequently Asked Questions

What is the IUPAC name of 1-[[5-fluoro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[5-fluoro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]piperidine-4-carboxylic acid (CID 153313472) is 1-[[5-fluoro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[5-fluoro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[5-fluoro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(Cc2cc(F)ccc2CN2CCC3(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)C2)CC1.
What is the InChIKey of 1-[[5-fluoro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is GVAKIRYVSBLQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F7N3O4/c27-20-2-1-18(19(13-20)15-34-8-3-17(4-9-34)21(37)38)14-35-10-5-24(16-35)6-11-36(12-7-24)23(39)40-22(25(28,29)30)26(31,32)33/h1-2,13,17,22H,3-12,14-16H2,(H,37,38).
What are the key properties of 1-[[5-fluoro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]piperidine-4-carboxylic acid?
1-[[5-fluoro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 583.55 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-fluoro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 153313472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).