3-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide

C22H22F3N3O2 — CID 90905064

IUPAC3-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESCc1ccc(C2=CC3(CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)ON2)cc1
InChIInChI=1S/C22H22F3N3O2/c1-15-5-7-16(8-6-15)19-14-21(30-27-19)9-11-28(12-10-21)20(29)26-18-4-2-3-17(13-18)22(23,24)25/h2-8,13-14,27H,9-12H2,1H3,(H,26,29)
InChIKeyCAVQZTWOUSORCW-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.96
Rot. Bonds2

About 3-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide

3-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (PubChem CID 90905064) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
PubChem CID90905064
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name3-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESCc1ccc(C2=CC3(CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)ON2)cc1
InChIInChI=1S/C22H22F3N3O2/c1-15-5-7-16(8-6-15)19-14-21(30-27-19)9-11-28(12-10-21)20(29)26-18-4-2-3-17(13-18)22(23,24)25/h2-8,13-14,27H,9-12H2,1H3,(H,26,29)
InChIKeyCAVQZTWOUSORCW-UHFFFAOYSA-N
XLogP4.96
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyl-1-(N-(3-trifluoromethylphenyl)carbamoyl)piperidine
CID 310447
1-(1-Benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 3848011
4-(2-ethylbutyl)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide
CID 23071977
1-Benzyl-1-[1-(3-methylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 126696222
1-Benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 126696227
1-Benzyl-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 126696229
1-Benzyl-1-(1-(pentan-2-yl)piperidin-4-yl)-3-(3-(trifluoromethyl)phenyl)urea
CID 126696230
1-Benzyl-1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 126696272
1-Benzyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 126696274
1-Benzyl-1-(1-pentylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 126696276
1-(Cyclohexylmethyl)-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 126696329
1-Benzyl-1-(1-butanoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 126696353

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The IUPAC name of 3-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (CID 90905064) is 3-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.
What is the SMILES notation for 3-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The canonical SMILES for 3-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is Cc1ccc(C2=CC3(CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)ON2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The InChIKey is CAVQZTWOUSORCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-15-5-7-16(8-6-15)19-14-21(30-27-19)9-11-28(12-10-21)20(29)26-18-4-2-3-17(13-18)22(23,24)25/h2-8,13-14,27H,9-12H2,1H3,(H,26,29).
What are the key properties of 3-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
3-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide has a molecular weight of 417.43 g/mol, XLogP of 4.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is sourced from PubChem (CID 90905064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).