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

C29H25ClF4N2O4 — CID 158477519

IUPACcarbon 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
SMILESCc1cc(-c2ccc(F)cc2Cl)c(CN2CCC3(CC2)CN(c2ccccc2)C(=O)O3)cc1C(F)(F)F.O=C=O
InChIInChI=1S/C28H25ClF4N2O2.CO2/c1-18-13-23(22-8-7-20(30)15-25(22)29)19(14-24(18)28(31,32)33)16-34-11-9-27(10-12-34)17-35(26(36)37-27)21-5-3-2-4-6-21;2-1-3/h2-8,13-15H,9-12,16-17H2,1H3;
InChIKeyHHCRFZQRUIKEFP-UHFFFAOYSA-N
MW576.97 g/mol
LogP6.88
Rot. Bonds4

About 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

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 (PubChem CID 158477519) has the molecular formula C29H25ClF4N2O4 and a molecular weight of 576.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecarbon 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
PubChem CID158477519
Molecular FormulaC29H25ClF4N2O4
Molecular Weight576.97 g/mol
Exact Mass576.14
IUPAC Namecarbon 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
SMILESCc1cc(-c2ccc(F)cc2Cl)c(CN2CCC3(CC2)CN(c2ccccc2)C(=O)O3)cc1C(F)(F)F.O=C=O
InChIInChI=1S/C28H25ClF4N2O2.CO2/c1-18-13-23(22-8-7-20(30)15-25(22)29)19(14-24(18)28(31,32)33)16-34-11-9-27(10-12-34)17-35(26(36)37-27)21-5-3-2-4-6-21;2-1-3/h2-8,13-15H,9-12,16-17H2,1H3;
InChIKeyHHCRFZQRUIKEFP-UHFFFAOYSA-N
XLogP6.88
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.97
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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;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
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
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
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-[[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
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
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-[[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
4-[8-[[1-cyclopropyl-4-(4-fluorophenyl)indol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 66765114
(5S)-7-[1-[(4-fluorophenyl)methyl]piperidine-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 125022527

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2ccc(F)cc2Cl)c(CN2CCC3(CC2)CN(c2ccccc2)C(=O)O3)cc1C(F)(F)F.O=C=O.
What is the InChIKey of 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?
The InChIKey is HHCRFZQRUIKEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF4N2O2.CO2/c1-18-13-23(22-8-7-20(30)15-25(22)29)19(14-24(18)28(31,32)33)16-34-11-9-27(10-12-34)17-35(26(36)37-27)21-5-3-2-4-6-21;2-1-3/h2-8,13-15H,9-12,16-17H2,1H3;.
What are the key properties of 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?
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 has a molecular weight of 576.97 g/mol, XLogP of 6.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158477519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).