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

C21H20F3N3O2 — CID 91041463

IUPACN-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESO=C(Nc1ccccc1)N1CCC2(C=C(c3ccc(C(F)(F)F)cc3)NO2)CC1
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)16-8-6-15(7-9-16)18-14-20(29-26-18)10-12-27(13-11-20)19(28)25-17-4-2-1-3-5-17/h1-9,14,26H,10-13H2,(H,25,28)
InChIKeyRMUBDUDMNUTOON-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.65
Rot. Bonds2

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

N-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (PubChem CID 91041463) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is N-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.

Molecular Properties

Compound NameN-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
PubChem CID91041463
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC NameN-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESO=C(Nc1ccccc1)N1CCC2(C=C(c3ccc(C(F)(F)F)cc3)NO2)CC1
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)16-8-6-15(7-9-16)18-14-20(29-26-18)10-12-27(13-11-20)19(28)25-17-4-2-1-3-5-17/h1-9,14,26H,10-13H2,(H,25,28)
InChIKeyRMUBDUDMNUTOON-UHFFFAOYSA-N
XLogP4.65
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-Benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 3848011
4-benzyl-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 732316
N-(1-benzyl-4-piperidinyl)-N'-(4-fluorophenyl)urea
CID 6465310
N-(1-benzyl-4-piperidinyl)-N'-(3-fluorophenyl)urea
CID 6471104
1-Benzyl-1-(1-(pentan-2-yl)piperidin-4-yl)-3-(3-(trifluoromethyl)phenyl)urea
CID 126696230
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-Benzyl-1-[1-(cyclopentylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 126696368
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
1-Benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 126711499
N,N-Dibenzyl-N'-[3-(trifluoromethyl)phenyl]urea
CID 310453

Frequently Asked Questions

What is the IUPAC name of N-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The IUPAC name of N-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (CID 91041463) is N-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.
What is the SMILES notation for N-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The canonical SMILES for N-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is O=C(Nc1ccccc1)N1CCC2(C=C(c3ccc(C(F)(F)F)cc3)NO2)CC1.
What is the InChIKey of N-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The InChIKey is RMUBDUDMNUTOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c22-21(23,24)16-8-6-15(7-9-16)18-14-20(29-26-18)10-12-27(13-11-20)19(28)25-17-4-2-1-3-5-17/h1-9,14,26H,10-13H2,(H,25,28).
What are the key properties of N-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
N-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide has a molecular weight of 403.40 g/mol, XLogP of 4.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is sourced from PubChem (CID 91041463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).