[(2R)-1,1,1-trifluoropropan-2-yl] 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

C30H31F3N2O5S — CID 102361261

IUPAC[(2R)-1,1,1-trifluoropropan-2-yl] 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESC[C@@H](OC(=O)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccccn5)cc4)ccc3O2)CC1)C(F)(F)F
InChIInChI=1S/C30H31F3N2O5S/c1-21(30(31,32)33)39-28(36)35-16-13-29(14-17-35)12-11-25-18-24(9-10-27(25)40-29)23-7-5-22(6-8-23)19-41(37,38)20-26-4-2-3-15-34-26/h2-10,15,18,21H,11-14,16-17,19-20H2,1H3/t21-/m1/s1
InChIKeyBPSYRTWSVUOMPE-OAQYLSRUSA-N
MW588.65 g/mol
LogP6.11
Rot. Bonds6

About [(2R)-1,1,1-trifluoropropan-2-yl] 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

[(2R)-1,1,1-trifluoropropan-2-yl] 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 102361261) has the molecular formula C30H31F3N2O5S and a molecular weight of 588.65 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoropropan-2-yl] 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoropropan-2-yl] 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
PubChem CID102361261
Molecular FormulaC30H31F3N2O5S
Molecular Weight588.65 g/mol
Exact Mass588.19
IUPAC Name[(2R)-1,1,1-trifluoropropan-2-yl] 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESC[C@@H](OC(=O)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccccn5)cc4)ccc3O2)CC1)C(F)(F)F
InChIInChI=1S/C30H31F3N2O5S/c1-21(30(31,32)33)39-28(36)35-16-13-29(14-17-35)12-11-25-18-24(9-10-27(25)40-29)23-7-5-22(6-8-23)19-41(37,38)20-26-4-2-3-15-34-26/h2-10,15,18,21H,11-14,16-17,19-20H2,1H3/t21-/m1/s1
InChIKeyBPSYRTWSVUOMPE-OAQYLSRUSA-N
XLogP6.11
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.65
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R)-1,1,1-trifluoropropan-2-yl] 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (CID 102361261) is [(2R)-1,1,1-trifluoropropan-2-yl] 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluoropropan-2-yl] 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoropropan-2-yl] 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is C[C@@H](OC(=O)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccccn5)cc4)ccc3O2)CC1)C(F)(F)F.
What is the InChIKey of [(2R)-1,1,1-trifluoropropan-2-yl] 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is BPSYRTWSVUOMPE-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H31F3N2O5S/c1-21(30(31,32)33)39-28(36)35-16-13-29(14-17-35)12-11-25-18-24(9-10-27(25)40-29)23-7-5-22(6-8-23)19-41(37,38)20-26-4-2-3-15-34-26/h2-10,15,18,21H,11-14,16-17,19-20H2,1H3/t21-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoropropan-2-yl] 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
[(2R)-1,1,1-trifluoropropan-2-yl] 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 588.65 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoropropan-2-yl] 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 102361261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).