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

C22H22F3N3O2 — CID 69317527

IUPACN-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
SMILESCc1ccccc1NC(=O)N1CCC2(CC1)CC(c1ccc(C(F)(F)F)cc1)=NO2
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/h2-9H,10-14H2,1H3,(H,26,29)
InChIKeyTXFSPFSZAIOTCN-UHFFFAOYSA-N
MW417.43 g/mol
LogP5.20
Rot. Bonds2

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

N-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide (PubChem CID 69317527) 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-2-ene-8-carboxamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
PubChem CID69317527
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-2-ene-8-carboxamide
SMILESCc1ccccc1NC(=O)N1CCC2(CC1)CC(c1ccc(C(F)(F)F)cc1)=NO2
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/h2-9H,10-14H2,1H3,(H,26,29)
InChIKeyTXFSPFSZAIOTCN-UHFFFAOYSA-N
XLogP5.20
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?
The IUPAC name of N-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide (CID 69317527) is N-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide.
What is the SMILES notation for N-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?
The canonical SMILES for N-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide is Cc1ccccc1NC(=O)N1CCC2(CC1)CC(c1ccc(C(F)(F)F)cc1)=NO2.
What is the InChIKey of N-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?
The InChIKey is TXFSPFSZAIOTCN-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/h2-9H,10-14H2,1H3,(H,26,29).
What are the key properties of N-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?
N-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide has a molecular weight of 417.43 g/mol, XLogP of 5.20, 2 rotatable bonds, 1 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-2-ene-8-carboxamide is sourced from PubChem (CID 69317527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).