3-(1H-imidazol-5-ylmethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one

C21H25F3N4O2 — CID 135115536

IUPAC3-(1H-imidazol-5-ylmethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
SMILESO=C1CCOC2(CCN(Cc3cnc[nH]3)CC2)CN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H25F3N4O2/c22-21(23,24)17-3-1-2-16(10-17)12-28-14-20(30-9-4-19(28)29)5-7-27(8-6-20)13-18-11-25-15-26-18/h1-3,10-11,15H,4-9,12-14H2,(H,25,26)
InChIKeyKSBVRFNFSSMMOU-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.21
Rot. Bonds4

About 3-(1H-imidazol-5-ylmethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one

3-(1H-imidazol-5-ylmethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one (PubChem CID 135115536) has the molecular formula C21H25F3N4O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is 3-(1H-imidazol-5-ylmethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one.

Molecular Properties

Compound Name3-(1H-imidazol-5-ylmethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
PubChem CID135115536
Molecular FormulaC21H25F3N4O2
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC Name3-(1H-imidazol-5-ylmethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
SMILESO=C1CCOC2(CCN(Cc3cnc[nH]3)CC2)CN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H25F3N4O2/c22-21(23,24)17-3-1-2-16(10-17)12-28-14-20(30-9-4-19(28)29)5-7-27(8-6-20)13-18-11-25-15-26-18/h1-3,10-11,15H,4-9,12-14H2,(H,25,26)
InChIKeyKSBVRFNFSSMMOU-UHFFFAOYSA-N
XLogP3.21
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione
CID 64884561
1,5-bis[[3-(trifluoromethyl)phenyl]methyl]-1,5-diazacycloundecan-6-one
CID 102246471
N,N-dimethyl-2-[10-oxo-3-(pyridin-3-ylmethyl)-7-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]acetamide
CID 155503725
8-(1H-imidazol-5-ylmethyl)-3-phenyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155849894
1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one
CID 112708064
formic acid;11-(pyridin-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
CID 155939810
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
CID 103728549
N-[3-[2-[3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]acetamide;hydrochloride
CID 126744985
11-benzyl-3-(1-methylpyrrolidine-3-carbonyl)-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
CID 155497544
8-(1H-imidazol-5-ylmethyl)-2-[(E)-3-phenylprop-2-enyl]-2,8-diazaspiro[4.5]decan-3-one
CID 72908532
4-benzyl-10-[(3-fluorophenyl)methyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 155986291
8-(1H-imidazol-5-ylmethyl)-2-(3-phenylprop-2-enyl)-2,8-diazaspiro[4.5]decan-3-one
CID 91940610

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-ylmethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one?
The IUPAC name of 3-(1H-imidazol-5-ylmethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one (CID 135115536) is 3-(1H-imidazol-5-ylmethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one.
What is the SMILES notation for 3-(1H-imidazol-5-ylmethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one?
The canonical SMILES for 3-(1H-imidazol-5-ylmethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one is O=C1CCOC2(CCN(Cc3cnc[nH]3)CC2)CN1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(1H-imidazol-5-ylmethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one?
The InChIKey is KSBVRFNFSSMMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2/c22-21(23,24)17-3-1-2-16(10-17)12-28-14-20(30-9-4-19(28)29)5-7-27(8-6-20)13-18-11-25-15-26-18/h1-3,10-11,15H,4-9,12-14H2,(H,25,26).
What are the key properties of 3-(1H-imidazol-5-ylmethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one?
3-(1H-imidazol-5-ylmethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one has a molecular weight of 422.45 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-ylmethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one is sourced from PubChem (CID 135115536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).