9-(cyclopentanecarbonyl)-3-ethyl-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one

C18H26F3N3O2 — CID 170592091

IUPAC9-(cyclopentanecarbonyl)-3-ethyl-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one
SMILESCCN1C(=O)C2(CCCN(C(=O)C3CCCC3)C2)N=C1CCC(F)(F)F
InChIInChI=1S/C18H26F3N3O2/c1-2-24-14(8-10-18(19,20)21)22-17(16(24)26)9-5-11-23(12-17)15(25)13-6-3-4-7-13/h13H,2-12H2,1H3
InChIKeyOVUKZDIYKBDIFR-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.14
Rot. Bonds4

About 9-(cyclopentanecarbonyl)-3-ethyl-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one

9-(cyclopentanecarbonyl)-3-ethyl-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 170592091) has the molecular formula C18H26F3N3O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 9-(cyclopentanecarbonyl)-3-ethyl-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name9-(cyclopentanecarbonyl)-3-ethyl-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one
PubChem CID170592091
Molecular FormulaC18H26F3N3O2
Molecular Weight373.42 g/mol
Exact Mass373.20
IUPAC Name9-(cyclopentanecarbonyl)-3-ethyl-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one
SMILESCCN1C(=O)C2(CCCN(C(=O)C3CCCC3)C2)N=C1CCC(F)(F)F
InChIInChI=1S/C18H26F3N3O2/c1-2-24-14(8-10-18(19,20)21)22-17(16(24)26)9-5-11-23(12-17)15(25)13-6-3-4-7-13/h13H,2-12H2,1H3
InChIKeyOVUKZDIYKBDIFR-UHFFFAOYSA-N
XLogP3.14
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-(Cyclopentanecarbonyl)-3-propan-2-yl-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one
CID 170592042
2-Butyl-3-propan-2-yl-8-[4-(trifluoromethyl)cyclohexanecarbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592055
2-Butyl-8-(2,2-difluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592065
2-Butyl-3-methyl-8-(3,3,3-trifluoropropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane
CID 170592101
2-Butyl-3-methyl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one;propane
CID 170592112
3-Ethyl-9-(1-fluorocyclopentanecarbonyl)-2-propyl-1,3,9-triazaspiro[4.5]dec-1-en-4-one
CID 170592133
2-Butyl-8-(3,3-difluorocyclobutanecarbonyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592339
2-Butyl-9-(1-fluorocyclopentanecarbonyl)-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one
CID 170592381
9-(1-Fluorocyclopropanecarbonyl)-3-propan-2-yl-2-propyl-1,3,9-triazaspiro[4.5]dec-1-en-4-one
CID 170592401
2-Butyl-3-propan-2-yl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one
CID 170592402
2-Butyl-8-(1-fluorocyclopentanecarbonyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592420
8-(1-Fluorocyclopentanecarbonyl)-3-propan-2-yl-2-propyl-1,3,8-triazaspiro[5.5]undec-1-en-4-one
CID 170592431

Frequently Asked Questions

What is the IUPAC name of 9-(cyclopentanecarbonyl)-3-ethyl-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 9-(cyclopentanecarbonyl)-3-ethyl-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one (CID 170592091) is 9-(cyclopentanecarbonyl)-3-ethyl-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 9-(cyclopentanecarbonyl)-3-ethyl-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 9-(cyclopentanecarbonyl)-3-ethyl-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one is CCN1C(=O)C2(CCCN(C(=O)C3CCCC3)C2)N=C1CCC(F)(F)F.
What is the InChIKey of 9-(cyclopentanecarbonyl)-3-ethyl-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is OVUKZDIYKBDIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O2/c1-2-24-14(8-10-18(19,20)21)22-17(16(24)26)9-5-11-23(12-17)15(25)13-6-3-4-7-13/h13H,2-12H2,1H3.
What are the key properties of 9-(cyclopentanecarbonyl)-3-ethyl-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one?
9-(cyclopentanecarbonyl)-3-ethyl-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 373.42 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclopentanecarbonyl)-3-ethyl-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 170592091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).