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

C22H22F3N3O2 — CID 90862026

IUPACN-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESCc1ccccc1NC(=O)N1CCC2(C=C(c3ccc(C(F)(F)F)cc3)NO2)CC1
InChIInChI=1S/C22H22F3N3O2/c1-15-4-2-3-5-18(15)26-20(29)28-12-10-21(11-13-28)14-19(27-30-21)16-6-8-17(9-7-16)22(23,24)25/h2-9,14,27H,10-13H2,1H3,(H,26,29)
InChIKeyDVKOFYQGAYIESX-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.96
Rot. Bonds2

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

N-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (PubChem CID 90862026) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is N-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
PubChem CID90862026
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC NameN-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESCc1ccccc1NC(=O)N1CCC2(C=C(c3ccc(C(F)(F)F)cc3)NO2)CC1
InChIInChI=1S/C22H22F3N3O2/c1-15-4-2-3-5-18(15)26-20(29)28-12-10-21(11-13-28)14-19(27-30-21)16-6-8-17(9-7-16)22(23,24)25/h2-9,14,27H,10-13H2,1H3,(H,26,29)
InChIKeyDVKOFYQGAYIESX-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Benzyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 126696274
1-Benzyl-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 126696379
1-Benzyl-3-(3,4-difluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711224
N-[4-(diethylamino)phenyl]-N'-[2-(trifluoromethyl)phenyl]urea
CID 2206190
N-[3-(4-phenylpiperazin-1-yl)propyl]-N'-[2-(trifluoromethyl)phenyl]urea
CID 3245130
N-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
CID 17184691
N-(2-methylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide
CID 1988092
1-Benzyl-1-(1-butylpiperidin-4-yl)-3-(3,5-difluorophenyl)urea
CID 126711369
3-Butyl-1-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione
CID 75237553
US11116757, No. A59
CID 126711318
N-(2-fluorophenyl)-N'-{[1-(4-methylbenzyl)piperidin-4-yl]methyl}urea
CID 16014635
N-(4-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 57326390

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The IUPAC name of N-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (CID 90862026) is N-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.
What is the SMILES notation for N-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The canonical SMILES for N-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is Cc1ccccc1NC(=O)N1CCC2(C=C(c3ccc(C(F)(F)F)cc3)NO2)CC1.
What is the InChIKey of N-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The InChIKey is DVKOFYQGAYIESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-15-4-2-3-5-18(15)26-20(29)28-12-10-21(11-13-28)14-19(27-30-21)16-6-8-17(9-7-16)22(23,24)25/h2-9,14,27H,10-13H2,1H3,(H,26,29).
What are the key properties of N-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
N-(2-methylphenyl)-3-[4-(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 N-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is sourced from PubChem (CID 90862026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).