2-butyl-3-propan-2-yl-8-[4-(trifluoromethyl)cyclohexanecarbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C22H34F3N3O2 — CID 170592055

IUPAC2-butyl-3-propan-2-yl-8-[4-(trifluoromethyl)cyclohexanecarbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCCCCC1=NC2(CCN(C(=O)C3CCC(C(F)(F)F)CC3)CC2)C(=O)N1C(C)C
InChIInChI=1S/C22H34F3N3O2/c1-4-5-6-18-26-21(20(30)28(18)15(2)3)11-13-27(14-12-21)19(29)16-7-9-17(10-8-16)22(23,24)25/h15-17H,4-14H2,1-3H3
InChIKeyCVBHIYPVJFJLGU-UHFFFAOYSA-N
MW429.53 g/mol
LogP4.56
Rot. Bonds5

About 2-butyl-3-propan-2-yl-8-[4-(trifluoromethyl)cyclohexanecarbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-butyl-3-propan-2-yl-8-[4-(trifluoromethyl)cyclohexanecarbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 170592055) has the molecular formula C22H34F3N3O2 and a molecular weight of 429.53 g/mol. Its IUPAC name is 2-butyl-3-propan-2-yl-8-[4-(trifluoromethyl)cyclohexanecarbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-butyl-3-propan-2-yl-8-[4-(trifluoromethyl)cyclohexanecarbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID170592055
Molecular FormulaC22H34F3N3O2
Molecular Weight429.53 g/mol
Exact Mass429.26
IUPAC Name2-butyl-3-propan-2-yl-8-[4-(trifluoromethyl)cyclohexanecarbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCCCCC1=NC2(CCN(C(=O)C3CCC(C(F)(F)F)CC3)CC2)C(=O)N1C(C)C
InChIInChI=1S/C22H34F3N3O2/c1-4-5-6-18-26-21(20(30)28(18)15(2)3)11-13-27(14-12-21)19(29)16-7-9-17(10-8-16)22(23,24)25/h15-17H,4-14H2,1-3H3
InChIKeyCVBHIYPVJFJLGU-UHFFFAOYSA-N
XLogP4.56
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,8-Dimethyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 90464617
2-Butyl-8-(2,2,3,3,3-pentafluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170411849
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-8-(2,2-difluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592065
9-(Cyclopentanecarbonyl)-3-ethyl-2-(3,3,3-trifluoropropyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one
CID 170592091
2-Butyl-8-(4,4-difluorocyclohexyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592255
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-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
8-Methyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 70829212
2-Butyl-9-(cyclohexanecarbonyl)-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one
CID 170411898
2-Butyl-8-(cyclohexanecarbonyl)-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170411900

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-propan-2-yl-8-[4-(trifluoromethyl)cyclohexanecarbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-butyl-3-propan-2-yl-8-[4-(trifluoromethyl)cyclohexanecarbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 170592055) is 2-butyl-3-propan-2-yl-8-[4-(trifluoromethyl)cyclohexanecarbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-butyl-3-propan-2-yl-8-[4-(trifluoromethyl)cyclohexanecarbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-butyl-3-propan-2-yl-8-[4-(trifluoromethyl)cyclohexanecarbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CCCCC1=NC2(CCN(C(=O)C3CCC(C(F)(F)F)CC3)CC2)C(=O)N1C(C)C.
What is the InChIKey of 2-butyl-3-propan-2-yl-8-[4-(trifluoromethyl)cyclohexanecarbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is CVBHIYPVJFJLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F3N3O2/c1-4-5-6-18-26-21(20(30)28(18)15(2)3)11-13-27(14-12-21)19(29)16-7-9-17(10-8-16)22(23,24)25/h15-17H,4-14H2,1-3H3.
What are the key properties of 2-butyl-3-propan-2-yl-8-[4-(trifluoromethyl)cyclohexanecarbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-butyl-3-propan-2-yl-8-[4-(trifluoromethyl)cyclohexanecarbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 429.53 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-propan-2-yl-8-[4-(trifluoromethyl)cyclohexanecarbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 170592055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).