1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-fluoro-5-(1-methylcyclopentyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate

C25H31F7N2O2 — CID 142538617

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-fluoro-5-(1-methylcyclopentyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC1(c2cc(F)cc(CN3CCCC34CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC4)c2)CCCC1
InChIInChI=1S/C25H31F7N2O2/c1-22(5-2-3-6-22)18-13-17(14-19(26)15-18)16-34-10-4-7-23(34)8-11-33(12-9-23)21(35)36-20(24(27,28)29)25(30,31)32/h13-15,20H,2-12,16H2,1H3
InChIKeySTIMFOBOMUSQAW-UHFFFAOYSA-N
MW524.52 g/mol
LogP6.72
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-fluoro-5-(1-methylcyclopentyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-fluoro-5-(1-methylcyclopentyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 142538617) has the molecular formula C25H31F7N2O2 and a molecular weight of 524.52 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-fluoro-5-(1-methylcyclopentyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-fluoro-5-(1-methylcyclopentyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID142538617
Molecular FormulaC25H31F7N2O2
Molecular Weight524.52 g/mol
Exact Mass524.23
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-fluoro-5-(1-methylcyclopentyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC1(c2cc(F)cc(CN3CCCC34CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC4)c2)CCCC1
InChIInChI=1S/C25H31F7N2O2/c1-22(5-2-3-6-22)18-13-17(14-19(26)15-18)16-34-10-4-7-23(34)8-11-33(12-9-23)21(35)36-20(24(27,28)29)25(30,31)32/h13-15,20H,2-12,16H2,1H3
InChIKeySTIMFOBOMUSQAW-UHFFFAOYSA-N
XLogP6.72
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.52
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-fluoro-5-(1-methylcyclopentyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

3-[3-chloro-5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid
CID 134536337
1-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-isocyanophenyl]piperidine-4-carboxylic acid
CID 140887947
1-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 145401342
1,1,1-trifluoropropan-2-yl 1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 159424516
1,3-dihydro-2-benzofuran-5-carbaldehyde;1,1,1,3,3,3-hexafluoropropan-2-yl 8-azaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;methane
CID 158861529
1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(4,4-dihydroxy-3,3-dimethylbut-1-ynyl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 155018004
4-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]butanoic acid
CID 157478503
1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-hydroxyethylamino)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 155120501
1,1,1,3,3,3-hexafluoropropan-2-yl 1-acetyl-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 142538557
1-[[5-chloro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
CID 134524425
(2R)-1-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]piperidine-2-carboxylic acid
CID 164965545
1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-methylmorpholin-4-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 145401336

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-fluoro-5-(1-methylcyclopentyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-fluoro-5-(1-methylcyclopentyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 142538617) is 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-fluoro-5-(1-methylcyclopentyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-fluoro-5-(1-methylcyclopentyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-fluoro-5-(1-methylcyclopentyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is CC1(c2cc(F)cc(CN3CCCC34CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC4)c2)CCCC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-fluoro-5-(1-methylcyclopentyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is STIMFOBOMUSQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F7N2O2/c1-22(5-2-3-6-22)18-13-17(14-19(26)15-18)16-34-10-4-7-23(34)8-11-33(12-9-23)21(35)36-20(24(27,28)29)25(30,31)32/h13-15,20H,2-12,16H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-fluoro-5-(1-methylcyclopentyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-fluoro-5-(1-methylcyclopentyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 524.52 g/mol, XLogP of 6.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-fluoro-5-(1-methylcyclopentyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 142538617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).