8-ethyl-4-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one

C24H29F4N3O3 — CID 70812541

IUPAC8-ethyl-4-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCCN1CCC2(CC1)OC(=O)C(C)=C2C(=O)N1CCN(c2cc(CF)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H29F4N3O3/c1-3-29-6-4-23(5-7-29)20(16(2)22(33)34-23)21(32)31-10-8-30(9-11-31)19-13-17(15-25)12-18(14-19)24(26,27)28/h12-14H,3-11,15H2,1-2H3
InChIKeyAHJQNWIAQJIAMC-UHFFFAOYSA-N
MW483.51 g/mol
LogP3.55
Rot. Bonds4

About 8-ethyl-4-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one

8-ethyl-4-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (PubChem CID 70812541) has the molecular formula C24H29F4N3O3 and a molecular weight of 483.51 g/mol. Its IUPAC name is 8-ethyl-4-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name8-ethyl-4-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
PubChem CID70812541
Molecular FormulaC24H29F4N3O3
Molecular Weight483.51 g/mol
Exact Mass483.21
IUPAC Name8-ethyl-4-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCCN1CCC2(CC1)OC(=O)C(C)=C2C(=O)N1CCN(c2cc(CF)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H29F4N3O3/c1-3-29-6-4-23(5-7-29)20(16(2)22(33)34-23)21(32)31-10-8-30(9-11-31)19-13-17(15-25)12-18(14-19)24(26,27)28/h12-14H,3-11,15H2,1-2H3
InChIKeyAHJQNWIAQJIAMC-UHFFFAOYSA-N
XLogP3.55
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-8-propan-2-yl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
CID 66551234
8-ethyl-3-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 70813820
4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-8-ethyl-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
CID 20906660
8-ethyl-3-methyl-4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
CID 66549995
8-ethyl-4-[5-[4-hydroxy-3-(trifluoromethyl)anilino]pentanoyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
CID 162558684
8-ethyl-3-methyl-2-oxo-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 66550437
[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-phenylmethanone
CID 42705379
N-[2-(azepan-1-yl)ethyl]-8-ethyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 20906684
8-benzoyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxylic acid
CID 53212527
8-[2-(3-chlorophenyl)ethyl]-4-[hydroxy-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
CID 123312389
3-methyl-8-(oxan-4-yl)-4-[7-(trifluoromethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
CID 70812665
(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 2422199

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-4-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 8-ethyl-4-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (CID 70812541) is 8-ethyl-4-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 8-ethyl-4-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 8-ethyl-4-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is CCN1CCC2(CC1)OC(=O)C(C)=C2C(=O)N1CCN(c2cc(CF)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 8-ethyl-4-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is AHJQNWIAQJIAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F4N3O3/c1-3-29-6-4-23(5-7-29)20(16(2)22(33)34-23)21(32)31-10-8-30(9-11-31)19-13-17(15-25)12-18(14-19)24(26,27)28/h12-14H,3-11,15H2,1-2H3.
What are the key properties of 8-ethyl-4-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
8-ethyl-4-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 483.51 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-4-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 70812541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).