[2-(difluoromethoxy)phenyl]-[1-(trifluoromethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone

C23H18F5N3O3 — CID 54670746

IUPAC[2-(difluoromethoxy)phenyl]-[1-(trifluoromethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone
SMILESO=C(c1ccccc1OC(F)F)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1C(F)(F)F
InChIInChI=1S/C23H18F5N3O3/c24-21(25)33-17-7-3-2-6-15(17)20(32)30-11-9-22(10-12-30)16-13-29-31(23(26,27)28)19(16)14-5-1-4-8-18(14)34-22/h1-8,13,21H,9-12H2
InChIKeySUHPDQFDRIVMDI-UHFFFAOYSA-N
MW479.41 g/mol
LogP5.15
Rot. Bonds3

About [2-(difluoromethoxy)phenyl]-[1-(trifluoromethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone

[2-(difluoromethoxy)phenyl]-[1-(trifluoromethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone (PubChem CID 54670746) has the molecular formula C23H18F5N3O3 and a molecular weight of 479.41 g/mol. Its IUPAC name is [2-(difluoromethoxy)phenyl]-[1-(trifluoromethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Name[2-(difluoromethoxy)phenyl]-[1-(trifluoromethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone
PubChem CID54670746
Molecular FormulaC23H18F5N3O3
Molecular Weight479.41 g/mol
Exact Mass479.13
IUPAC Name[2-(difluoromethoxy)phenyl]-[1-(trifluoromethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone
SMILESO=C(c1ccccc1OC(F)F)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1C(F)(F)F
InChIInChI=1S/C23H18F5N3O3/c24-21(25)33-17-7-3-2-6-15(17)20(32)30-11-9-22(10-12-30)16-13-29-31(23(26,27)28)19(16)14-5-1-4-8-18(14)34-22/h1-8,13,21H,9-12H2
InChIKeySUHPDQFDRIVMDI-UHFFFAOYSA-N
XLogP5.15
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.41
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethoxy)phenyl]-[1-(trifluoromethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone?
The IUPAC name of [2-(difluoromethoxy)phenyl]-[1-(trifluoromethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone (CID 54670746) is [2-(difluoromethoxy)phenyl]-[1-(trifluoromethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone.
What is the SMILES notation for [2-(difluoromethoxy)phenyl]-[1-(trifluoromethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for [2-(difluoromethoxy)phenyl]-[1-(trifluoromethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone is O=C(c1ccccc1OC(F)F)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1C(F)(F)F.
What is the InChIKey of [2-(difluoromethoxy)phenyl]-[1-(trifluoromethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone?
The InChIKey is SUHPDQFDRIVMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F5N3O3/c24-21(25)33-17-7-3-2-6-15(17)20(32)30-11-9-22(10-12-30)16-13-29-31(23(26,27)28)19(16)14-5-1-4-8-18(14)34-22/h1-8,13,21H,9-12H2.
What are the key properties of [2-(difluoromethoxy)phenyl]-[1-(trifluoromethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone?
[2-(difluoromethoxy)phenyl]-[1-(trifluoromethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone has a molecular weight of 479.41 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethoxy)phenyl]-[1-(trifluoromethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 54670746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).