(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-[4-(trifluoromethyl)phenyl]carbamate

C21H20F3N3O3 — CID 91059315

IUPAC(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-[4-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)ON1CCC2(C=C(c3ccccc3)NO2)CC1
InChIInChI=1S/C21H20F3N3O3/c22-21(23,24)16-6-8-17(9-7-16)25-19(28)29-27-12-10-20(11-13-27)14-18(26-30-20)15-4-2-1-3-5-15/h1-9,14,26H,10-13H2,(H,25,28)
InChIKeyHHIXZCGFSLMPCE-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.58
Rot. Bonds3

About (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-[4-(trifluoromethyl)phenyl]carbamate

(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-[4-(trifluoromethyl)phenyl]carbamate (PubChem CID 91059315) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-[4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-[4-(trifluoromethyl)phenyl]carbamate
PubChem CID91059315
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-[4-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)ON1CCC2(C=C(c3ccccc3)NO2)CC1
InChIInChI=1S/C21H20F3N3O3/c22-21(23,24)16-6-8-17(9-7-16)25-19(28)29-27-12-10-20(11-13-27)14-18(26-30-20)15-4-2-1-3-5-15/h1-9,14,26H,10-13H2,(H,25,28)
InChIKeyHHIXZCGFSLMPCE-UHFFFAOYSA-N
XLogP4.58
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2(3H)-Oxazolone, 4-(4-fluorophenyl)-5-(2-(4-phenyl-1-piperazinyl)ethyl)-
CID 3040746
ethyl N-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]carbamate
CID 118727057
ethyl N-[4-[[4-(trifluoromethyl)anilino]methyl]phenyl]carbamate
CID 10427232
Tert-butyl 1-[4-(trifluoromethyl)phenyl]piperidin-4-ylcarbamate
CID 21090462
1-Boc-4-(4-Trifluoromethyl-phenylamino)-piperidine
CID 22029142
tert-butyl N-[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]carbamate
CID 58483513
Tert-butyl({1-[4-(trifluoromethyl)phenyl]piperidin-4-yl}methyl)carbamate
CID 66853254
tert-butyl N-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]carbamate
CID 67186601
[1-(4-Trifluoromethyl-phenyl)-piperidin-3-ylmethyl]-carbamic acid tert-butyl ester
CID 68071226
tert-butyl N-[5-[4-(trifluoromethyl)anilino]pentyl]carbamate
CID 68128693
(3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl) N-(3-fluorophenyl)carbamate
CID 68980911
Tert-butyl 2-[4-[(3,4-difluorophenyl)methylamino]phenyl]piperidine-1-carboxylate
CID 68995181

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-[4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-[4-(trifluoromethyl)phenyl]carbamate (CID 91059315) is (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-[4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-[4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-[4-(trifluoromethyl)phenyl]carbamate is O=C(Nc1ccc(C(F)(F)F)cc1)ON1CCC2(C=C(c3ccccc3)NO2)CC1.
What is the InChIKey of (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-[4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is HHIXZCGFSLMPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c22-21(23,24)16-6-8-17(9-7-16)25-19(28)29-27-12-10-20(11-13-27)14-18(26-30-20)15-4-2-1-3-5-15/h1-9,14,26H,10-13H2,(H,25,28).
What are the key properties of (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-[4-(trifluoromethyl)phenyl]carbamate?
(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-[4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 419.40 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-[4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 91059315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).