1-[9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one

C19H31F3N2O — CID 45173877

IUPAC1-[9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC2(CCCN(CC3CCCCC3)C2)C1
InChIInChI=1S/C19H31F3N2O/c20-19(21,22)9-7-17(25)24-12-10-18(15-24)8-4-11-23(14-18)13-16-5-2-1-3-6-16/h16H,1-15H2
InChIKeyYOIUNGPOCDGFNX-UHFFFAOYSA-N
MW360.46 g/mol
LogP4.22
Rot. Bonds4

About 1-[9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one

1-[9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 45173877) has the molecular formula C19H31F3N2O and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-[9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one
PubChem CID45173877
Molecular FormulaC19H31F3N2O
Molecular Weight360.46 g/mol
Exact Mass360.24
IUPAC Name1-[9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC2(CCCN(CC3CCCCC3)C2)C1
InChIInChI=1S/C19H31F3N2O/c20-19(21,22)9-7-17(25)24-12-10-18(15-24)8-4-11-23(14-18)13-16-5-2-1-3-6-16/h16H,1-15H2
InChIKeyYOIUNGPOCDGFNX-UHFFFAOYSA-N
XLogP4.22
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one (CID 45173877) is 1-[9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)N1CCC2(CCCN(CC3CCCCC3)C2)C1.
What is the InChIKey of 1-[9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is YOIUNGPOCDGFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F3N2O/c20-19(21,22)9-7-17(25)24-12-10-18(15-24)8-4-11-23(14-18)13-16-5-2-1-3-6-16/h16H,1-15H2.
What are the key properties of 1-[9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one?
1-[9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 360.46 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 45173877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).