cyclopropyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid

C22H28F4N2O3 — CID 118743521

IUPACcyclopropyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CC1)N1CCC2(CCN(Cc3cccc(F)c3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27FN2O.C2HF3O2/c21-18-3-1-2-16(14-18)15-22-10-6-20(7-11-22)8-12-23(13-9-20)19(24)17-4-5-17;3-2(4,5)1(6)7/h1-3,14,17H,4-13,15H2;(H,6,7)
InChIKeyRHZIWRBGSRZVHV-UHFFFAOYSA-N
MW444.47 g/mol
LogP4.07
Rot. Bonds3

About cyclopropyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid

cyclopropyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 118743521) has the molecular formula C22H28F4N2O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is cyclopropyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecyclopropyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID118743521
Molecular FormulaC22H28F4N2O3
Molecular Weight444.47 g/mol
Exact Mass444.20
IUPAC Namecyclopropyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CC1)N1CCC2(CCN(Cc3cccc(F)c3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27FN2O.C2HF3O2/c21-18-3-1-2-16(14-18)15-22-10-6-20(7-11-22)8-12-23(13-9-20)19(24)17-4-5-17;3-2(4,5)1(6)7/h1-3,14,17H,4-13,15H2;(H,6,7)
InChIKeyRHZIWRBGSRZVHV-UHFFFAOYSA-N
XLogP4.07
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1-(4-Fluorobenzyl)piperidin-3-yl)(piperidin-1-yl)methanone oxalate
CID 24747462
(1-(3-Fluorobenzyl)piperidin-3-yl)(piperidin-1-yl)methanone oxalate
CID 9551817
1-(2-Fluorobenzyl)-3-(piperidin-1-ylcarbonyl)piperidine
CID 24761428
Cyclopropyl-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]methanone
CID 45839286
2-Ethyl-9-[3-fluoro-4-(trifluoromethyl)benzyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70705382
9-(3,5-Difluorobenzyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70713827
3-[Cyclopropanecarbonyl-[(3,4-difluorophenyl)methyl]amino]propanoic acid
CID 84589132
Cyclopropyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 97385517
1-[9-[(3-Fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
CID 97450356
1-[9-[(3-Fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one
CID 97450357
Cyclobutyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 97450358
(3-Methylpiperidin-1-yl){1-[4-(trifluoromethyl)benzyl]piperidin-4-yl}methanone
CID 3160471

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of cyclopropyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid (CID 118743521) is cyclopropyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cyclopropyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for cyclopropyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid is O=C(C1CC1)N1CCC2(CCN(Cc3cccc(F)c3)CC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of cyclopropyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is RHZIWRBGSRZVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O.C2HF3O2/c21-18-3-1-2-16(14-18)15-22-10-6-20(7-11-22)8-12-23(13-9-20)19(24)17-4-5-17;3-2(4,5)1(6)7/h1-3,14,17H,4-13,15H2;(H,6,7).
What are the key properties of cyclopropyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid?
cyclopropyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 444.47 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).