2-benzyl-8-[2,5-bis(trifluoromethyl)benzoyl]-4-butyl-1,4,8-triazaspiro[4.5]decan-3-one

C27H29F6N3O2 — CID 87293297

IUPAC2-benzyl-8-[2,5-bis(trifluoromethyl)benzoyl]-4-butyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCCCCN1C(=O)C(Cc2ccccc2)NC12CCN(C(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F)CC2
InChIInChI=1S/C27H29F6N3O2/c1-2-3-13-36-24(38)22(16-18-7-5-4-6-8-18)34-25(36)11-14-35(15-12-25)23(37)20-17-19(26(28,29)30)9-10-21(20)27(31,32)33/h4-10,17,22,34H,2-3,11-16H2,1H3
InChIKeySWSKGBYFACGAGJ-UHFFFAOYSA-N
MW541.54 g/mol
LogP5.50
Rot. Bonds6

About 2-benzyl-8-[2,5-bis(trifluoromethyl)benzoyl]-4-butyl-1,4,8-triazaspiro[4.5]decan-3-one

2-benzyl-8-[2,5-bis(trifluoromethyl)benzoyl]-4-butyl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 87293297) has the molecular formula C27H29F6N3O2 and a molecular weight of 541.54 g/mol. Its IUPAC name is 2-benzyl-8-[2,5-bis(trifluoromethyl)benzoyl]-4-butyl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-benzyl-8-[2,5-bis(trifluoromethyl)benzoyl]-4-butyl-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID87293297
Molecular FormulaC27H29F6N3O2
Molecular Weight541.54 g/mol
Exact Mass541.22
IUPAC Name2-benzyl-8-[2,5-bis(trifluoromethyl)benzoyl]-4-butyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCCCCN1C(=O)C(Cc2ccccc2)NC12CCN(C(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F)CC2
InChIInChI=1S/C27H29F6N3O2/c1-2-3-13-36-24(38)22(16-18-7-5-4-6-8-18)34-25(36)11-14-35(15-12-25)23(37)20-17-19(26(28,29)30)9-10-21(20)27(31,32)33/h4-10,17,22,34H,2-3,11-16H2,1H3
InChIKeySWSKGBYFACGAGJ-UHFFFAOYSA-N
XLogP5.50
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.54
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-8-[2,5-bis(trifluoromethyl)benzoyl]-4-butyl-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 2-benzyl-8-[2,5-bis(trifluoromethyl)benzoyl]-4-butyl-1,4,8-triazaspiro[4.5]decan-3-one (CID 87293297) is 2-benzyl-8-[2,5-bis(trifluoromethyl)benzoyl]-4-butyl-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-benzyl-8-[2,5-bis(trifluoromethyl)benzoyl]-4-butyl-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-benzyl-8-[2,5-bis(trifluoromethyl)benzoyl]-4-butyl-1,4,8-triazaspiro[4.5]decan-3-one is CCCCN1C(=O)C(Cc2ccccc2)NC12CCN(C(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F)CC2.
What is the InChIKey of 2-benzyl-8-[2,5-bis(trifluoromethyl)benzoyl]-4-butyl-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is SWSKGBYFACGAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F6N3O2/c1-2-3-13-36-24(38)22(16-18-7-5-4-6-8-18)34-25(36)11-14-35(15-12-25)23(37)20-17-19(26(28,29)30)9-10-21(20)27(31,32)33/h4-10,17,22,34H,2-3,11-16H2,1H3.
What are the key properties of 2-benzyl-8-[2,5-bis(trifluoromethyl)benzoyl]-4-butyl-1,4,8-triazaspiro[4.5]decan-3-one?
2-benzyl-8-[2,5-bis(trifluoromethyl)benzoyl]-4-butyl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 541.54 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-8-[2,5-bis(trifluoromethyl)benzoyl]-4-butyl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 87293297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).