1-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)benzoyl]-2,9-diazaspiro[4.5]decan-9-yl]prop-2-en-1-one

C20H22F4N2O3 — CID 172887761

IUPAC1-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)benzoyl]-2,9-diazaspiro[4.5]decan-9-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC2(CCN(C(=O)c3ccc(OCC(F)(F)F)c(F)c3)C2)C1
InChIInChI=1S/C20H22F4N2O3/c1-2-17(27)25-8-3-6-19(11-25)7-9-26(12-19)18(28)14-4-5-16(15(21)10-14)29-13-20(22,23)24/h2,4-5,10H,1,3,6-9,11-13H2
InChIKeyBZPBPYYZSNKHGJ-UHFFFAOYSA-N
MW414.40 g/mol
LogP3.41
Rot. Bonds4

About 1-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)benzoyl]-2,9-diazaspiro[4.5]decan-9-yl]prop-2-en-1-one

1-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)benzoyl]-2,9-diazaspiro[4.5]decan-9-yl]prop-2-en-1-one (PubChem CID 172887761) has the molecular formula C20H22F4N2O3 and a molecular weight of 414.40 g/mol. Its IUPAC name is 1-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)benzoyl]-2,9-diazaspiro[4.5]decan-9-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)benzoyl]-2,9-diazaspiro[4.5]decan-9-yl]prop-2-en-1-one
PubChem CID172887761
Molecular FormulaC20H22F4N2O3
Molecular Weight414.40 g/mol
Exact Mass414.16
IUPAC Name1-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)benzoyl]-2,9-diazaspiro[4.5]decan-9-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC2(CCN(C(=O)c3ccc(OCC(F)(F)F)c(F)c3)C2)C1
InChIInChI=1S/C20H22F4N2O3/c1-2-17(27)25-8-3-6-19(11-25)7-9-26(12-19)18(28)14-4-5-16(15(21)10-14)29-13-20(22,23)24/h2,4-5,10H,1,3,6-9,11-13H2
InChIKeyBZPBPYYZSNKHGJ-UHFFFAOYSA-N
XLogP3.41
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone
CID 171933210
[3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-pyrrolidin-1-ylmethanone
CID 171933209
[3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-piperidin-1-ylmethanone
CID 171933212
(4,4-difluoropiperidin-1-yl)-[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 172647598
ethyl 4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110809000
[4-fluoro-3-(trifluoromethyl)phenyl]-[(5R)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone
CID 95043075
CID 88874654
CID 88874654
1-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 110762207
[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 172647602
N-ethyl-1-(3-fluoro-4-methoxybenzoyl)-3-methylpiperidine-3-carboxamide
CID 46942789
cyclopentyl-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807508
5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide
CID 73051468

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)benzoyl]-2,9-diazaspiro[4.5]decan-9-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)benzoyl]-2,9-diazaspiro[4.5]decan-9-yl]prop-2-en-1-one (CID 172887761) is 1-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)benzoyl]-2,9-diazaspiro[4.5]decan-9-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)benzoyl]-2,9-diazaspiro[4.5]decan-9-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)benzoyl]-2,9-diazaspiro[4.5]decan-9-yl]prop-2-en-1-one is C=CC(=O)N1CCCC2(CCN(C(=O)c3ccc(OCC(F)(F)F)c(F)c3)C2)C1.
What is the InChIKey of 1-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)benzoyl]-2,9-diazaspiro[4.5]decan-9-yl]prop-2-en-1-one?
The InChIKey is BZPBPYYZSNKHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N2O3/c1-2-17(27)25-8-3-6-19(11-25)7-9-26(12-19)18(28)14-4-5-16(15(21)10-14)29-13-20(22,23)24/h2,4-5,10H,1,3,6-9,11-13H2.
What are the key properties of 1-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)benzoyl]-2,9-diazaspiro[4.5]decan-9-yl]prop-2-en-1-one?
1-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)benzoyl]-2,9-diazaspiro[4.5]decan-9-yl]prop-2-en-1-one has a molecular weight of 414.40 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)benzoyl]-2,9-diazaspiro[4.5]decan-9-yl]prop-2-en-1-one is sourced from PubChem (CID 172887761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).