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

C25H27ClF3N3O2 — CID 90797788

IUPAC3-(4-tert-butylphenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESCC(C)(C)c1ccc(C2=CC3(CCN(C(=O)Nc4ccc(Cl)cc4C(F)(F)F)CC3)ON2)cc1
InChIInChI=1S/C25H27ClF3N3O2/c1-23(2,3)17-6-4-16(5-7-17)21-15-24(34-31-21)10-12-32(13-11-24)22(33)30-20-9-8-18(26)14-19(20)25(27,28)29/h4-9,14-15,31H,10-13H2,1-3H3,(H,30,33)
InChIKeyQHIKXUHDNUINPQ-UHFFFAOYSA-N
MW493.96 g/mol
LogP6.60
Rot. Bonds2

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

3-(4-tert-butylphenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (PubChem CID 90797788) has the molecular formula C25H27ClF3N3O2 and a molecular weight of 493.96 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
PubChem CID90797788
Molecular FormulaC25H27ClF3N3O2
Molecular Weight493.96 g/mol
Exact Mass493.17
IUPAC Name3-(4-tert-butylphenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESCC(C)(C)c1ccc(C2=CC3(CCN(C(=O)Nc4ccc(Cl)cc4C(F)(F)F)CC3)ON2)cc1
InChIInChI=1S/C25H27ClF3N3O2/c1-23(2,3)17-6-4-16(5-7-17)21-15-24(34-31-21)10-12-32(13-11-24)22(33)30-20-9-8-18(26)14-19(20)25(27,28)29/h4-9,14-15,31H,10-13H2,1-3H3,(H,30,33)
InChIKeyQHIKXUHDNUINPQ-UHFFFAOYSA-N
XLogP6.60
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.96
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorophenyl)-3-methyl-3-phenylpiperidine-1-carboxamide
CID 44555473
4-ethyl-6-chloro-4-phenyl-3-(2,2,2-trifluoroethyl)-3,4-dihydroquinazolin-2(1H)-one
CID 11559708
(-)-6-chloro-4-(4-fluorophenyl)-4-propyl-3-(2,2,2-trifluoroethyl)-3,4-dihydroquinazolin-2(1H)-one
CID 11853812
6-chloro-4-phenyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
CID 11856183
N-(4-chlorophenyl)-3-(2-(dimethylamino)ethyl)-3-phenylpiperidine-1-carboxamide
CID 46882969
6-Chloro-3-[2-(4-methylphenyl)ethyl]-1,4-dihydroquinazolin-2-one
CID 46232630
(4S)-3-[(R)-1-Phenylethyl]-4-(trifluoromethyl)-4-methyl-6-chloro-3,4-dihydroquinazoline-2(1H)-one
CID 10883130
(4S)-6-chloro-4-ethenyl-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one
CID 11025327
1-[[4-[4-(3-Chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 10187012
1-[[4-[4-(3-Chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-difluorophenyl)urea
CID 10276888
6-chloro-4-ethyl-4-(4-methylphenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
CID 11854336
6-chloro-4-(3-chlorophenyl)-4-ethyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
CID 11854337

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (CID 90797788) is 3-(4-tert-butylphenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is CC(C)(C)c1ccc(C2=CC3(CCN(C(=O)Nc4ccc(Cl)cc4C(F)(F)F)CC3)ON2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The InChIKey is QHIKXUHDNUINPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N3O2/c1-23(2,3)17-6-4-16(5-7-17)21-15-24(34-31-21)10-12-32(13-11-24)22(33)30-20-9-8-18(26)14-19(20)25(27,28)29/h4-9,14-15,31H,10-13H2,1-3H3,(H,30,33).
What are the key properties of 3-(4-tert-butylphenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
3-(4-tert-butylphenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide has a molecular weight of 493.96 g/mol, XLogP of 6.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is sourced from PubChem (CID 90797788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).