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

C24H26F3N3O3 — CID 90829597

IUPAC[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-propan-2-ylphenyl)carbamate
SMILESCC(C)c1ccc(NC(=O)ON2CCC3(C=C(c4ccc(C(F)(F)F)cc4)NO3)CC2)cc1
InChIInChI=1S/C24H26F3N3O3/c1-16(2)17-5-9-20(10-6-17)28-22(31)32-30-13-11-23(12-14-30)15-21(29-33-23)18-3-7-19(8-4-18)24(25,26)27/h3-10,15-16,29H,11-14H2,1-2H3,(H,28,31)
InChIKeyUAHZMHPWFRSODI-UHFFFAOYSA-N
MW461.48 g/mol
LogP5.70
Rot. Bonds4

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

[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-propan-2-ylphenyl)carbamate (PubChem CID 90829597) has the molecular formula C24H26F3N3O3 and a molecular weight of 461.48 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-propan-2-ylphenyl)carbamate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-propan-2-ylphenyl)carbamate
PubChem CID90829597
Molecular FormulaC24H26F3N3O3
Molecular Weight461.48 g/mol
Exact Mass461.19
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-propan-2-ylphenyl)carbamate
SMILESCC(C)c1ccc(NC(=O)ON2CCC3(C=C(c4ccc(C(F)(F)F)cc4)NO3)CC2)cc1
InChIInChI=1S/C24H26F3N3O3/c1-16(2)17-5-9-20(10-6-17)28-22(31)32-30-13-11-23(12-14-30)15-21(29-33-23)18-3-7-19(8-4-18)24(25,26)27/h3-10,15-16,29H,11-14H2,1-2H3,(H,28,31)
InChIKeyUAHZMHPWFRSODI-UHFFFAOYSA-N
XLogP5.70
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.48
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1-benzylpiperidin-4-yl) N-(4-propan-2-ylphenyl)carbamate
CID 162666640
tert-butyl N-[4-(piperidin-4-yl)phenyl]carbamate
CID 29948379
Tert-butyl 4-[methyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]carbamoyl]amino]piperidine-1-carboxylate
CID 20782535
tert-butyl N-[4-[(1-fluoropiperidin-4-yl)methyl]phenyl]carbamate
CID 22890528
4-[(4-ethoxycarbonylaminophenyl)-(3-fluorophenyl)-methyl]-piperidine-1-carboxylic Acid Tert-Butyl Ester
CID 53689939
ethyl N-[4-[(3-fluorophenyl)-piperidin-4-ylmethyl]phenyl]carbamate
CID 57482820
tert-butyl N-[[4-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]methyl]-N-(3-fluoropropyl)carbamate
CID 58721918
Tert-butyl 3-(3-(4-(trifluoromethyl)phenylamino)phenyl)piperidine-1-carboxylate
CID 67033612
tert-butyl N-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]carbamate
CID 67186601
Tert-butyl 2-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate
CID 68995925
Tert-butyl 2-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate
CID 68997556
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-fluorophenyl)carbamate
CID 69278079

Frequently Asked Questions

What is the IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-propan-2-ylphenyl)carbamate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-propan-2-ylphenyl)carbamate (CID 90829597) is [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-propan-2-ylphenyl)carbamate.
What is the SMILES notation for [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-propan-2-ylphenyl)carbamate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-propan-2-ylphenyl)carbamate is CC(C)c1ccc(NC(=O)ON2CCC3(C=C(c4ccc(C(F)(F)F)cc4)NO3)CC2)cc1.
What is the InChIKey of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-propan-2-ylphenyl)carbamate?
The InChIKey is UAHZMHPWFRSODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O3/c1-16(2)17-5-9-20(10-6-17)28-22(31)32-30-13-11-23(12-14-30)15-21(29-33-23)18-3-7-19(8-4-18)24(25,26)27/h3-10,15-16,29H,11-14H2,1-2H3,(H,28,31).
What are the key properties of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-propan-2-ylphenyl)carbamate?
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-propan-2-ylphenyl)carbamate has a molecular weight of 461.48 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-propan-2-ylphenyl)carbamate is sourced from PubChem (CID 90829597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).