carbon dioxide;3-phenyl-8-[[2-(1-propylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C28H29F3N4O4 — CID 161391606

IUPACcarbon dioxide;3-phenyl-8-[[2-(1-propylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCCn1cc(-c2ccc(C(F)(F)F)cc2CN2CCC3(CC2)CN(c2ccccc2)C(=O)O3)cn1.O=C=O
InChIInChI=1S/C27H29F3N4O2.CO2/c1-2-12-33-18-21(16-31-33)24-9-8-22(27(28,29)30)15-20(24)17-32-13-10-26(11-14-32)19-34(25(35)36-26)23-6-4-3-5-7-23;2-1-3/h3-9,15-16,18H,2,10-14,17,19H2,1H3;
InChIKeyVTBFYHNSRKZGKB-UHFFFAOYSA-N
MW542.56 g/mol
LogP5.39
Rot. Bonds6

About carbon dioxide;3-phenyl-8-[[2-(1-propylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

carbon dioxide;3-phenyl-8-[[2-(1-propylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 161391606) has the molecular formula C28H29F3N4O4 and a molecular weight of 542.56 g/mol. Its IUPAC name is carbon dioxide;3-phenyl-8-[[2-(1-propylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Namecarbon dioxide;3-phenyl-8-[[2-(1-propylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID161391606
Molecular FormulaC28H29F3N4O4
Molecular Weight542.56 g/mol
Exact Mass542.21
IUPAC Namecarbon dioxide;3-phenyl-8-[[2-(1-propylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCCn1cc(-c2ccc(C(F)(F)F)cc2CN2CCC3(CC2)CN(c2ccccc2)C(=O)O3)cn1.O=C=O
InChIInChI=1S/C27H29F3N4O2.CO2/c1-2-12-33-18-21(16-31-33)24-9-8-22(27(28,29)30)15-20(24)17-32-13-10-26(11-14-32)19-34(25(35)36-26)23-6-4-3-5-7-23;2-1-3/h3-9,15-16,18H,2,10-14,17,19H2,1H3;
InChIKeyVTBFYHNSRKZGKB-UHFFFAOYSA-N
XLogP5.39
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.56
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

carbon dioxide;8-[[2-(2-chloro-4-fluorophenyl)-4-methyl-5-(trifluoromethyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 158477519
carbon dioxide;3-phenyl-8-[[5-propan-2-yloxy-2-(2,4,5-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 157396763
carbon dioxide;8-[[5-(6-fluoro-3-pyridinyl)-1-propan-2-ylindol-3-yl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 159659658
4-[8-[[5-chloro-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 86766064
9-[[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one;carbon dioxide
CID 157225919
carbon dioxide;8-[(7-chloro-1-cyclopropyl-4-methylindol-3-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 159226256
carbon dioxide;8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-3-(3-methylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 159772779
4-[8-[[1-tert-butyl-3-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 86766029
carbon dioxide;8-[(8-cyclopropyl-2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 158952820
4-[8-[[5-chloro-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 86766062
carbon dioxide;8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-3-(2-methylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 160958004
4-[8-[[5-ethoxy-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56848227

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;3-phenyl-8-[[2-(1-propylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of carbon dioxide;3-phenyl-8-[[2-(1-propylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 161391606) is carbon dioxide;3-phenyl-8-[[2-(1-propylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for carbon dioxide;3-phenyl-8-[[2-(1-propylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for carbon dioxide;3-phenyl-8-[[2-(1-propylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CCCn1cc(-c2ccc(C(F)(F)F)cc2CN2CCC3(CC2)CN(c2ccccc2)C(=O)O3)cn1.O=C=O.
What is the InChIKey of carbon dioxide;3-phenyl-8-[[2-(1-propylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is VTBFYHNSRKZGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O2.CO2/c1-2-12-33-18-21(16-31-33)24-9-8-22(27(28,29)30)15-20(24)17-32-13-10-26(11-14-32)19-34(25(35)36-26)23-6-4-3-5-7-23;2-1-3/h3-9,15-16,18H,2,10-14,17,19H2,1H3;.
What are the key properties of carbon dioxide;3-phenyl-8-[[2-(1-propylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
carbon dioxide;3-phenyl-8-[[2-(1-propylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 542.56 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;3-phenyl-8-[[2-(1-propylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 161391606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).