1-[3-[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decane-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid

C25H27F9N4O5 — CID 155050665

IUPAC1-[3-[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decane-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(C(F)(F)F)ccc2C(=O)N2CCCC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)CC1
InChIInChI=1S/C25H27F9N4O5/c26-23(27,28)16-3-2-15(17(35-16)36-10-4-14(5-11-36)19(40)41)18(39)38-9-1-6-22(38)7-12-37(13-8-22)21(42)43-20(24(29,30)31)25(32,33)34/h2-3,14,20H,1,4-13H2,(H,40,41)
InChIKeyXRDRMVHDUSDLMS-UHFFFAOYSA-N
MW634.50 g/mol
LogP5.10
Rot. Bonds4

About 1-[3-[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decane-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid

1-[3-[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decane-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 155050665) has the molecular formula C25H27F9N4O5 and a molecular weight of 634.50 g/mol. Its IUPAC name is 1-[3-[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decane-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decane-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID155050665
Molecular FormulaC25H27F9N4O5
Molecular Weight634.50 g/mol
Exact Mass634.18
IUPAC Name1-[3-[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decane-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(C(F)(F)F)ccc2C(=O)N2CCCC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)CC1
InChIInChI=1S/C25H27F9N4O5/c26-23(27,28)16-3-2-15(17(35-16)36-10-4-14(5-11-36)19(40)41)18(39)38-9-1-6-22(38)7-12-37(13-8-22)21(42)43-20(24(29,30)31)25(32,33)34/h2-3,14,20H,1,4-13H2,(H,40,41)
InChIKeyXRDRMVHDUSDLMS-UHFFFAOYSA-N
XLogP5.10
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.50
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decane-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decane-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decane-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid (CID 155050665) is 1-[3-[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decane-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decane-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decane-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2nc(C(F)(F)F)ccc2C(=O)N2CCCC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)CC1.
What is the InChIKey of 1-[3-[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decane-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is XRDRMVHDUSDLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F9N4O5/c26-23(27,28)16-3-2-15(17(35-16)36-10-4-14(5-11-36)19(40)41)18(39)38-9-1-6-22(38)7-12-37(13-8-22)21(42)43-20(24(29,30)31)25(32,33)34/h2-3,14,20H,1,4-13H2,(H,40,41).
What are the key properties of 1-[3-[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decane-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid?
1-[3-[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decane-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 634.50 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decane-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 155050665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).