1'-tert-butyl-6-[5-(3,3,3-trifluoropropylsulfonylmethyl)-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]

C26H33F3N2O3S — CID 172808352

IUPAC1'-tert-butyl-6-[5-(3,3,3-trifluoropropylsulfonylmethyl)-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCC(C)(C)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)CCC(F)(F)F)cn4)ccc3O2)CC1
InChIInChI=1S/C26H33F3N2O3S/c1-24(2,3)31-13-10-25(11-14-31)9-8-21-16-20(5-7-23(21)34-25)22-6-4-19(17-30-22)18-35(32,33)15-12-26(27,28)29/h4-7,16-17H,8-15,18H2,1-3H3
InChIKeyRVCGAKLLZSWAEU-UHFFFAOYSA-N
MW510.62 g/mol
LogP5.57
Rot. Bonds5

About 1'-tert-butyl-6-[5-(3,3,3-trifluoropropylsulfonylmethyl)-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]

1'-tert-butyl-6-[5-(3,3,3-trifluoropropylsulfonylmethyl)-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine] (PubChem CID 172808352) has the molecular formula C26H33F3N2O3S and a molecular weight of 510.62 g/mol. Its IUPAC name is 1'-tert-butyl-6-[5-(3,3,3-trifluoropropylsulfonylmethyl)-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine].

Molecular Properties

Compound Name1'-tert-butyl-6-[5-(3,3,3-trifluoropropylsulfonylmethyl)-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
PubChem CID172808352
Molecular FormulaC26H33F3N2O3S
Molecular Weight510.62 g/mol
Exact Mass510.22
IUPAC Name1'-tert-butyl-6-[5-(3,3,3-trifluoropropylsulfonylmethyl)-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCC(C)(C)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)CCC(F)(F)F)cn4)ccc3O2)CC1
InChIInChI=1S/C26H33F3N2O3S/c1-24(2,3)31-13-10-25(11-14-31)9-8-21-16-20(5-7-23(21)34-25)22-6-4-19(17-30-22)18-35(32,33)15-12-26(27,28)29/h4-7,16-17H,8-15,18H2,1-3H3
InChIKeyRVCGAKLLZSWAEU-UHFFFAOYSA-N
XLogP5.57
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1'-tert-butyl-6-[5-(3,3,3-trifluoropropylsulfonylmethyl)-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine] with MolForge

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Related Compounds

6-[5-(benzylsulfonylmethyl)-2-pyridinyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172786610
(2R)-3-[[6-(1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-3-pyridinyl]methylsulfonyl]-2-methylpropan-1-ol
CID 152734153
3-[[6-[1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]-3-pyridinyl]methylsulfonyl]propan-1-ol
CID 172861180
6-[4-(benzylsulfonylmethyl)phenyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172738250
1'-propan-2-yl-6-[5-(propan-2-ylsulfonylmethyl)-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172816308
2,2-dimethylpropyl 6-[5-[(3-hydroxy-2,2-dimethylpropyl)sulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081403
1'-tert-butyl-6-[4-[3-(3,3-difluoropyrrolidin-1-yl)propylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172727075
1'-tert-butyl-6-[4-[(3-methyloxetan-3-yl)methylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172695405
6-[4-(benzylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172865503
1'-tert-butyl-6-[2-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172706735
6-[4-(methylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172773635
1'-tert-butyl-7-fluoro-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172860091

Frequently Asked Questions

What is the IUPAC name of 1'-tert-butyl-6-[5-(3,3,3-trifluoropropylsulfonylmethyl)-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
The IUPAC name of 1'-tert-butyl-6-[5-(3,3,3-trifluoropropylsulfonylmethyl)-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine] (CID 172808352) is 1'-tert-butyl-6-[5-(3,3,3-trifluoropropylsulfonylmethyl)-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine].
What is the SMILES notation for 1'-tert-butyl-6-[5-(3,3,3-trifluoropropylsulfonylmethyl)-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
The canonical SMILES for 1'-tert-butyl-6-[5-(3,3,3-trifluoropropylsulfonylmethyl)-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine] is CC(C)(C)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)CCC(F)(F)F)cn4)ccc3O2)CC1.
What is the InChIKey of 1'-tert-butyl-6-[5-(3,3,3-trifluoropropylsulfonylmethyl)-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
The InChIKey is RVCGAKLLZSWAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N2O3S/c1-24(2,3)31-13-10-25(11-14-31)9-8-21-16-20(5-7-23(21)34-25)22-6-4-19(17-30-22)18-35(32,33)15-12-26(27,28)29/h4-7,16-17H,8-15,18H2,1-3H3.
What are the key properties of 1'-tert-butyl-6-[5-(3,3,3-trifluoropropylsulfonylmethyl)-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
1'-tert-butyl-6-[5-(3,3,3-trifluoropropylsulfonylmethyl)-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine] has a molecular weight of 510.62 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-tert-butyl-6-[5-(3,3,3-trifluoropropylsulfonylmethyl)-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine] is sourced from PubChem (CID 172808352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).