(4-tert-butylsulfonylphenyl)-[2-(trifluoromethyl)spiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl]methanone

C26H26F3N3O4S — CID 58551548

IUPAC(4-tert-butylsulfonylphenyl)-[2-(trifluoromethyl)spiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl]methanone
SMILESCC(C)(C)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2nn(C(F)(F)F)cc23)cc1
InChIInChI=1S/C26H26F3N3O4S/c1-24(2,3)37(34,35)18-10-8-17(9-11-18)23(33)31-14-12-25(13-15-31)20-16-32(26(27,28)29)30-22(20)19-6-4-5-7-21(19)36-25/h4-11,16H,12-15H2,1-3H3
InChIKeyAYFYYYHXDAPZMG-UHFFFAOYSA-N
MW533.57 g/mol
LogP5.12
Rot. Bonds2

About (4-tert-butylsulfonylphenyl)-[2-(trifluoromethyl)spiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl]methanone

(4-tert-butylsulfonylphenyl)-[2-(trifluoromethyl)spiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl]methanone (PubChem CID 58551548) has the molecular formula C26H26F3N3O4S and a molecular weight of 533.57 g/mol. Its IUPAC name is (4-tert-butylsulfonylphenyl)-[2-(trifluoromethyl)spiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylsulfonylphenyl)-[2-(trifluoromethyl)spiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl]methanone
PubChem CID58551548
Molecular FormulaC26H26F3N3O4S
Molecular Weight533.57 g/mol
Exact Mass533.16
IUPAC Name(4-tert-butylsulfonylphenyl)-[2-(trifluoromethyl)spiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl]methanone
SMILESCC(C)(C)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2nn(C(F)(F)F)cc23)cc1
InChIInChI=1S/C26H26F3N3O4S/c1-24(2,3)37(34,35)18-10-8-17(9-11-18)23(33)31-14-12-25(13-15-31)20-16-32(26(27,28)29)30-22(20)19-6-4-5-7-21(19)36-25/h4-11,16H,12-15H2,1-3H3
InChIKeyAYFYYYHXDAPZMG-UHFFFAOYSA-N
XLogP5.12
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.57
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[4-(Trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]chromeno[4,3-c]pyrazol-4-one
CID 149556361
(3-Fluoro-4-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 54670378
(1-Methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[2-methyl-4-(trifluoromethoxy)phenyl]methanone
CID 54670464
(3,5-Difluorophenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 54670743
[2-(Difluoromethoxy)phenyl]-[1-(trifluoromethyl)spiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl]methanone
CID 54670746
(1-Methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[3-(trifluoromethoxy)phenyl]methanone
CID 58550725
[2-(Difluoromethoxy)-3-fluorophenyl]-(1-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58550741
[2-(Difluoromethoxy)phenyl]-(1-ethyl-8-fluorospiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58550760
[2-Fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58550773
(7-Fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(2-methoxyphenyl)methanone
CID 58550789
(3-Ethoxy-2-fluorophenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58550826
(8-Fluoro-1-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 58550829

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylsulfonylphenyl)-[2-(trifluoromethyl)spiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl]methanone?
The IUPAC name of (4-tert-butylsulfonylphenyl)-[2-(trifluoromethyl)spiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl]methanone (CID 58551548) is (4-tert-butylsulfonylphenyl)-[2-(trifluoromethyl)spiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl]methanone.
What is the SMILES notation for (4-tert-butylsulfonylphenyl)-[2-(trifluoromethyl)spiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for (4-tert-butylsulfonylphenyl)-[2-(trifluoromethyl)spiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl]methanone is CC(C)(C)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2nn(C(F)(F)F)cc23)cc1.
What is the InChIKey of (4-tert-butylsulfonylphenyl)-[2-(trifluoromethyl)spiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl]methanone?
The InChIKey is AYFYYYHXDAPZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O4S/c1-24(2,3)37(34,35)18-10-8-17(9-11-18)23(33)31-14-12-25(13-15-31)20-16-32(26(27,28)29)30-22(20)19-6-4-5-7-21(19)36-25/h4-11,16H,12-15H2,1-3H3.
What are the key properties of (4-tert-butylsulfonylphenyl)-[2-(trifluoromethyl)spiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl]methanone?
(4-tert-butylsulfonylphenyl)-[2-(trifluoromethyl)spiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl]methanone has a molecular weight of 533.57 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylsulfonylphenyl)-[2-(trifluoromethyl)spiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 58551548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).