8-[(1-methylpyrazol-4-yl)methyl]-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid

C21H25F3N4O5 — CID 118745469

IUPAC8-[(1-methylpyrazol-4-yl)methyl]-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCOCC3(C2)CN(c2ccccc2)C(=O)CO3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O3.C2HF3O2/c1-21-10-16(9-20-21)11-22-7-8-25-15-19(13-22)14-23(18(24)12-26-19)17-5-3-2-4-6-17;3-2(4,5)1(6)7/h2-6,9-10H,7-8,11-15H2,1H3;(H,6,7)
InChIKeyNMLBYWFWKHRBMW-UHFFFAOYSA-N
MW470.45 g/mol
LogP1.69
Rot. Bonds3

About 8-[(1-methylpyrazol-4-yl)methyl]-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid

8-[(1-methylpyrazol-4-yl)methyl]-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118745469) has the molecular formula C21H25F3N4O5 and a molecular weight of 470.45 g/mol. Its IUPAC name is 8-[(1-methylpyrazol-4-yl)methyl]-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(1-methylpyrazol-4-yl)methyl]-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118745469
Molecular FormulaC21H25F3N4O5
Molecular Weight470.45 g/mol
Exact Mass470.18
IUPAC Name8-[(1-methylpyrazol-4-yl)methyl]-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCOCC3(C2)CN(c2ccccc2)C(=O)CO3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O3.C2HF3O2/c1-21-10-16(9-20-21)11-22-7-8-25-15-19(13-22)14-23(18(24)12-26-19)17-5-3-2-4-6-17;3-2(4,5)1(6)7/h2-6,9-10H,7-8,11-15H2,1H3;(H,6,7)
InChIKeyNMLBYWFWKHRBMW-UHFFFAOYSA-N
XLogP1.69
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-[(1-Methylpyrazol-4-yl)methyl]-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 118745470
9-Benzyl-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743862
4-(1-Methylpyrazol-4-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
CID 118745182
8-(3-Fluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746739
Tert-butyl 2-[(2,6-difluorophenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate
CID 137463245
[2-[4-(4-Fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 55312449
(6R)-4-(4-fluorophenyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374559
(6S)-4-(4-fluorophenyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374560
(6R)-8-[(4-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374691
(6S)-8-[(4-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374692
4-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}morpholine-2-carboxylic acid
CID 122565203
(2S)-4-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]morpholine-2-carboxylic acid
CID 125442463

Frequently Asked Questions

What is the IUPAC name of 8-[(1-methylpyrazol-4-yl)methyl]-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[(1-methylpyrazol-4-yl)methyl]-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid (CID 118745469) is 8-[(1-methylpyrazol-4-yl)methyl]-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(1-methylpyrazol-4-yl)methyl]-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(1-methylpyrazol-4-yl)methyl]-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCOCC3(C2)CN(c2ccccc2)C(=O)CO3)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(1-methylpyrazol-4-yl)methyl]-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is NMLBYWFWKHRBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3.C2HF3O2/c1-21-10-16(9-20-21)11-22-7-8-25-15-19(13-22)14-23(18(24)12-26-19)17-5-3-2-4-6-17;3-2(4,5)1(6)7/h2-6,9-10H,7-8,11-15H2,1H3;(H,6,7).
What are the key properties of 8-[(1-methylpyrazol-4-yl)methyl]-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid?
8-[(1-methylpyrazol-4-yl)methyl]-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 470.45 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-methylpyrazol-4-yl)methyl]-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).