1,1-dimethyl-3-[[(5R,7S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid

C19H30F3N5O4 — CID 155854209

IUPAC1,1-dimethyl-3-[[(5R,7S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)NC[C@@H]1CCC[C@]2(CCN(Cc3cnn(C)c3)C2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H29N5O2.C2HF3O2/c1-20(2)16(23)18-10-15-5-4-6-17(24-15)7-8-22(13-17)12-14-9-19-21(3)11-14;3-2(4,5)1(6)7/h9,11,15H,4-8,10,12-13H2,1-3H3,(H,18,23);(H,6,7)/t15-,17+;/m0./s1
InChIKeyRQLMVAOTTJRPON-KPVRICSOSA-N
MW449.47 g/mol
LogP1.84
Rot. Bonds4

About 1,1-dimethyl-3-[[(5R,7S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid

1,1-dimethyl-3-[[(5R,7S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 155854209) has the molecular formula C19H30F3N5O4 and a molecular weight of 449.47 g/mol. Its IUPAC name is 1,1-dimethyl-3-[[(5R,7S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,1-dimethyl-3-[[(5R,7S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid
PubChem CID155854209
Molecular FormulaC19H30F3N5O4
Molecular Weight449.47 g/mol
Exact Mass449.22
IUPAC Name1,1-dimethyl-3-[[(5R,7S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)NC[C@@H]1CCC[C@]2(CCN(Cc3cnn(C)c3)C2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H29N5O2.C2HF3O2/c1-20(2)16(23)18-10-15-5-4-6-17(24-15)7-8-22(13-17)12-14-9-19-21(3)11-14;3-2(4,5)1(6)7/h9,11,15H,4-8,10,12-13H2,1-3H3,(H,18,23);(H,6,7)/t15-,17+;/m0./s1
InChIKeyRQLMVAOTTJRPON-KPVRICSOSA-N
XLogP1.84
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1,1-dimethyl-3-[[(5R,7S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[[(5R,7R)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155838049
N,N-dimethyl-8-[(1-methylpyrazol-4-yl)methyl]-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118743153
7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155835616
N-[[2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[3.4]octan-7-yl]methyl]cyclobutanecarboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155848993
9-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155847570
3-[[7-[[4-hydroxy-3-(trifluoromethyl)phenyl]methyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155833702
2-[(4-fluorophenyl)methyl]-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 155842471
N-[[(5R,7S)-2-[(3-methylthiophen-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155824525
N-[[(5R,7R)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrrolidine-1-carboxamide
CID 97476450
N-[[(5R,7R)-2-acetyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155833747
N-[[(5R,7R)-2-[(3-fluorophenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-2-methylpropanamide
CID 97485203
10-fluoro-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide
CID 131650957

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[[(5R,7S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,1-dimethyl-3-[[(5R,7S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid (CID 155854209) is 1,1-dimethyl-3-[[(5R,7S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,1-dimethyl-3-[[(5R,7S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,1-dimethyl-3-[[(5R,7S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid is CN(C)C(=O)NC[C@@H]1CCC[C@]2(CCN(Cc3cnn(C)c3)C2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of 1,1-dimethyl-3-[[(5R,7S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is RQLMVAOTTJRPON-KPVRICSOSA-N. The full InChI is InChI=1S/C17H29N5O2.C2HF3O2/c1-20(2)16(23)18-10-15-5-4-6-17(24-15)7-8-22(13-17)12-14-9-19-21(3)11-14;3-2(4,5)1(6)7/h9,11,15H,4-8,10,12-13H2,1-3H3,(H,18,23);(H,6,7)/t15-,17+;/m0./s1.
What are the key properties of 1,1-dimethyl-3-[[(5R,7S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid?
1,1-dimethyl-3-[[(5R,7S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 449.47 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[[(5R,7S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).