3-[8-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid

C20H26ClF4N3O4 — CID 118745000

IUPAC3-[8-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)NC1COC2(CCN(Cc3ccc(Cl)c(F)c3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25ClFN3O2.C2HF3O2/c1-22(2)17(24)21-14-10-18(25-12-14)5-7-23(8-6-18)11-13-3-4-15(19)16(20)9-13;3-2(4,5)1(6)7/h3-4,9,14H,5-8,10-12H2,1-2H3,(H,21,24);(H,6,7)
InChIKeyGABSYFHZMIXYIW-UHFFFAOYSA-N
MW483.89 g/mol
LogP3.51
Rot. Bonds3

About 3-[8-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid

3-[8-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid (PubChem CID 118745000) has the molecular formula C20H26ClF4N3O4 and a molecular weight of 483.89 g/mol. Its IUPAC name is 3-[8-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[8-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
PubChem CID118745000
Molecular FormulaC20H26ClF4N3O4
Molecular Weight483.89 g/mol
Exact Mass483.15
IUPAC Name3-[8-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)NC1COC2(CCN(Cc3ccc(Cl)c(F)c3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25ClFN3O2.C2HF3O2/c1-22(2)17(24)21-14-10-18(25-12-14)5-7-23(8-6-18)11-13-3-4-15(19)16(20)9-13;3-2(4,5)1(6)7/h3-4,9,14H,5-8,10-12H2,1-2H3,(H,21,24);(H,6,7)
InChIKeyGABSYFHZMIXYIW-UHFFFAOYSA-N
XLogP3.51
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.89
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[8-[(4-Chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea
CID 118745001
3-(8-Benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 118745397
Tert-butyl 3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 156778113
N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 161146328
3-[(2-Chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 166757851
3-[(2-Chloro-4-fluorophenyl)methyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 166758319
methyl (3R,5S)-3-[(4-chloro-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-hydroxypiperidine-1-carboxylate
CID 171091683
1-[(4-Chloro-3-fluorophenyl)methyl]-1-methyl-3-[1-(4-methylmorpholin-2-yl)ethyl]urea
CID 71967372
N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-(2-hydroxypropyl)morpholine-4-carboxamide
CID 86795740
N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-(2-hydroxypropyl)morpholine-4-carboxamide
CID 86795824
3-[(3R)-8-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea
CID 97487607
3-[(3S)-8-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea
CID 97487609

Frequently Asked Questions

What is the IUPAC name of 3-[8-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[8-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid (CID 118745000) is 3-[8-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[8-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[8-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid is CN(C)C(=O)NC1COC2(CCN(Cc3ccc(Cl)c(F)c3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[8-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The InChIKey is GABSYFHZMIXYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFN3O2.C2HF3O2/c1-22(2)17(24)21-14-10-18(25-12-14)5-7-23(8-6-18)11-13-3-4-15(19)16(20)9-13;3-2(4,5)1(6)7/h3-4,9,14H,5-8,10-12H2,1-2H3,(H,21,24);(H,6,7).
What are the key properties of 3-[8-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
3-[8-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid has a molecular weight of 483.89 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).