(5S)-7-(cyclopropylmethyl)-2-(4,4,4-trifluorobutanoyl)-2,7-diazaspiro[4.5]decan-6-one

C16H23F3N2O2 — CID 97146656

IUPAC(5S)-7-(cyclopropylmethyl)-2-(4,4,4-trifluorobutanoyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESO=C(CCC(F)(F)F)N1CC[C@@]2(CCCN(CC3CC3)C2=O)C1
InChIInChI=1S/C16H23F3N2O2/c17-16(18,19)6-4-13(22)21-9-7-15(11-21)5-1-8-20(14(15)23)10-12-2-3-12/h12H,1-11H2/t15-/m0/s1
InChIKeyNKISSBWQPLKVBQ-HNNXBMFYSA-N
MW332.37 g/mol
LogP2.58
Rot. Bonds4

About (5S)-7-(cyclopropylmethyl)-2-(4,4,4-trifluorobutanoyl)-2,7-diazaspiro[4.5]decan-6-one

(5S)-7-(cyclopropylmethyl)-2-(4,4,4-trifluorobutanoyl)-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 97146656) has the molecular formula C16H23F3N2O2 and a molecular weight of 332.37 g/mol. Its IUPAC name is (5S)-7-(cyclopropylmethyl)-2-(4,4,4-trifluorobutanoyl)-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(5S)-7-(cyclopropylmethyl)-2-(4,4,4-trifluorobutanoyl)-2,7-diazaspiro[4.5]decan-6-one
PubChem CID97146656
Molecular FormulaC16H23F3N2O2
Molecular Weight332.37 g/mol
Exact Mass332.17
IUPAC Name(5S)-7-(cyclopropylmethyl)-2-(4,4,4-trifluorobutanoyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESO=C(CCC(F)(F)F)N1CC[C@@]2(CCCN(CC3CC3)C2=O)C1
InChIInChI=1S/C16H23F3N2O2/c17-16(18,19)6-4-13(22)21-9-7-15(11-21)5-1-8-20(14(15)23)10-12-2-3-12/h12H,1-11H2/t15-/m0/s1
InChIKeyNKISSBWQPLKVBQ-HNNXBMFYSA-N
XLogP2.58
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-(cyclopropylmethyl)-2-(4,4,4-trifluorobutanoyl)-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of (5S)-7-(cyclopropylmethyl)-2-(4,4,4-trifluorobutanoyl)-2,7-diazaspiro[4.5]decan-6-one (CID 97146656) is (5S)-7-(cyclopropylmethyl)-2-(4,4,4-trifluorobutanoyl)-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for (5S)-7-(cyclopropylmethyl)-2-(4,4,4-trifluorobutanoyl)-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for (5S)-7-(cyclopropylmethyl)-2-(4,4,4-trifluorobutanoyl)-2,7-diazaspiro[4.5]decan-6-one is O=C(CCC(F)(F)F)N1CC[C@@]2(CCCN(CC3CC3)C2=O)C1.
What is the InChIKey of (5S)-7-(cyclopropylmethyl)-2-(4,4,4-trifluorobutanoyl)-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is NKISSBWQPLKVBQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23F3N2O2/c17-16(18,19)6-4-13(22)21-9-7-15(11-21)5-1-8-20(14(15)23)10-12-2-3-12/h12H,1-11H2/t15-/m0/s1.
What are the key properties of (5S)-7-(cyclopropylmethyl)-2-(4,4,4-trifluorobutanoyl)-2,7-diazaspiro[4.5]decan-6-one?
(5S)-7-(cyclopropylmethyl)-2-(4,4,4-trifluorobutanoyl)-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 332.37 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-(cyclopropylmethyl)-2-(4,4,4-trifluorobutanoyl)-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 97146656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).