(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate

C21H19ClF3N3O3 — CID 91527493

IUPAC(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)ON1CCC2(C=C(c3ccccc3)NO2)CC1
InChIInChI=1S/C21H19ClF3N3O3/c22-16-7-6-15(21(23,24)25)12-17(16)26-19(29)30-28-10-8-20(9-11-28)13-18(27-31-20)14-4-2-1-3-5-14/h1-7,12-13,27H,8-11H2,(H,26,29)
InChIKeyMVYDTWDYVIIEOJ-UHFFFAOYSA-N
MW453.85 g/mol
LogP5.23
Rot. Bonds3

About (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate

(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate (PubChem CID 91527493) has the molecular formula C21H19ClF3N3O3 and a molecular weight of 453.85 g/mol. Its IUPAC name is (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate
PubChem CID91527493
Molecular FormulaC21H19ClF3N3O3
Molecular Weight453.85 g/mol
Exact Mass453.11
IUPAC Name(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)ON1CCC2(C=C(c3ccccc3)NO2)CC1
InChIInChI=1S/C21H19ClF3N3O3/c22-16-7-6-15(21(23,24)25)12-17(16)26-19(29)30-28-10-8-20(9-11-28)13-18(27-31-20)14-4-2-1-3-5-14/h1-7,12-13,27H,8-11H2,(H,26,29)
InChIKeyMVYDTWDYVIIEOJ-UHFFFAOYSA-N
XLogP5.23
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.85
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2(3H)-Oxazolone, 5-(2-(4-(2-chlorophenyl)-1-piperazinyl)ethyl)-4-(4-fluorophenyl)-
CID 3078367
Tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-3-phenylpiperazine-1-carboxylate
CID 127043326
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 1224062
piperidin-1-yl N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate
CID 328617
2-(4-benzylpiperazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 2233991
(3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl) N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
CID 68982297
[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate
CID 69278097
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate
CID 69278734
(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate
CID 69279370
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate
CID 87764081
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
CID 90707254
3-(4-chlorophenyl)-N-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90708567

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate (CID 91527493) is (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate is O=C(Nc1cc(C(F)(F)F)ccc1Cl)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-[2-chloro-5-(trifluoromethyl)phenyl]carbamate?
The InChIKey is MVYDTWDYVIIEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O3/c22-16-7-6-15(21(23,24)25)12-17(16)26-19(29)30-28-10-8-20(9-11-28)13-18(27-31-20)14-4-2-1-3-5-14/h1-7,12-13,27H,8-11H2,(H,26,29).
What are the key properties of (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate?
(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate has a molecular weight of 453.85 g/mol, XLogP of 5.23, 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-[2-chloro-5-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 91527493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).