1-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)phenyl]-3-methylpiperidine-3-carboxylic acid

C26H32F9N3O2 — CID 145401338

IUPAC1-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)phenyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(c2cc(C(F)(F)F)ccc2CN2CCC3(CCN(C(C(F)(F)F)C(F)(F)F)CC3)C2)C1
InChIInChI=1S/C26H32F9N3O2/c1-22(21(39)40)5-2-9-38(15-22)19-13-18(24(27,28)29)4-3-17(19)14-36-10-6-23(16-36)7-11-37(12-8-23)20(25(30,31)32)26(33,34)35/h3-4,13,20H,2,5-12,14-16H2,1H3,(H,39,40)
InChIKeyXIMAHHUPFBBUKB-UHFFFAOYSA-N
MW589.54 g/mol
LogP6.18
Rot. Bonds5

About 1-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)phenyl]-3-methylpiperidine-3-carboxylic acid

1-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)phenyl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 145401338) has the molecular formula C26H32F9N3O2 and a molecular weight of 589.54 g/mol. Its IUPAC name is 1-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)phenyl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)phenyl]-3-methylpiperidine-3-carboxylic acid
PubChem CID145401338
Molecular FormulaC26H32F9N3O2
Molecular Weight589.54 g/mol
Exact Mass589.24
IUPAC Name1-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)phenyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(c2cc(C(F)(F)F)ccc2CN2CCC3(CCN(C(C(F)(F)F)C(F)(F)F)CC3)C2)C1
InChIInChI=1S/C26H32F9N3O2/c1-22(21(39)40)5-2-9-38(15-22)19-13-18(24(27,28)29)4-3-17(19)14-36-10-6-23(16-36)7-11-37(12-8-23)20(25(30,31)32)26(33,34)35/h3-4,13,20H,2,5-12,14-16H2,1H3,(H,39,40)
InChIKeyXIMAHHUPFBBUKB-UHFFFAOYSA-N
XLogP6.18
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.54
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)phenyl]-3-methylpiperidine-3-carboxylic acid with MolForge

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Related Compounds

US10030020, Example 223
CID 132131782
US10030020, Example 216
CID 132132804
US10030020, Example 218
CID 132132809
US10030020, Example 221
CID 132132810
US10030020, Example 217
CID 132132812
US10030020, Example 214
CID 132132944
US10030020, Example 211
CID 132132946
3-((3S*,4R*)-1-isobutyl-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl)propanoic acid
CID 133543131
[4-[(5S)-2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-ethylcarbamic acid
CID 66722261
[4-[(5S)-2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-methylcarbamic acid
CID 66722578
7-[2-methyl-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-7-azaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid
CID 67479193
2-[1-[2-Cyano-5-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 87656987

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)phenyl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)phenyl]-3-methylpiperidine-3-carboxylic acid (CID 145401338) is 1-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)phenyl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)phenyl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)phenyl]-3-methylpiperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(c2cc(C(F)(F)F)ccc2CN2CCC3(CCN(C(C(F)(F)F)C(F)(F)F)CC3)C2)C1.
What is the InChIKey of 1-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)phenyl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is XIMAHHUPFBBUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F9N3O2/c1-22(21(39)40)5-2-9-38(15-22)19-13-18(24(27,28)29)4-3-17(19)14-36-10-6-23(16-36)7-11-37(12-8-23)20(25(30,31)32)26(33,34)35/h3-4,13,20H,2,5-12,14-16H2,1H3,(H,39,40).
What are the key properties of 1-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)phenyl]-3-methylpiperidine-3-carboxylic acid?
1-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)phenyl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 589.54 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)phenyl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 145401338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).