1'-tert-butyl-6-[4-[3-(3,3-difluoropyrrolidin-1-yl)propylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]

C31H42F2N2O3S — CID 172727075

IUPAC1'-tert-butyl-6-[4-[3-(3,3-difluoropyrrolidin-1-yl)propylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCC(C)(C)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)CCCN5CCC(F)(F)C5)cc4)ccc3O2)CC1
InChIInChI=1S/C31H42F2N2O3S/c1-29(2,3)35-18-13-30(14-19-35)12-11-27-21-26(9-10-28(27)38-30)25-7-5-24(6-8-25)22-39(36,37)20-4-16-34-17-15-31(32,33)23-34/h5-10,21H,4,11-20,22-23H2,1-3H3
InChIKeyHHESAQUDAPFIMR-UHFFFAOYSA-N
MW560.75 g/mol
LogP5.96
Rot. Bonds7

About 1'-tert-butyl-6-[4-[3-(3,3-difluoropyrrolidin-1-yl)propylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]

1'-tert-butyl-6-[4-[3-(3,3-difluoropyrrolidin-1-yl)propylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] (PubChem CID 172727075) has the molecular formula C31H42F2N2O3S and a molecular weight of 560.75 g/mol. Its IUPAC name is 1'-tert-butyl-6-[4-[3-(3,3-difluoropyrrolidin-1-yl)propylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine].

Molecular Properties

Compound Name1'-tert-butyl-6-[4-[3-(3,3-difluoropyrrolidin-1-yl)propylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
PubChem CID172727075
Molecular FormulaC31H42F2N2O3S
Molecular Weight560.75 g/mol
Exact Mass560.29
IUPAC Name1'-tert-butyl-6-[4-[3-(3,3-difluoropyrrolidin-1-yl)propylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCC(C)(C)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)CCCN5CCC(F)(F)C5)cc4)ccc3O2)CC1
InChIInChI=1S/C31H42F2N2O3S/c1-29(2,3)35-18-13-30(14-19-35)12-11-27-21-26(9-10-28(27)38-30)25-7-5-24(6-8-25)22-39(36,37)20-4-16-34-17-15-31(32,33)23-34/h5-10,21H,4,11-20,22-23H2,1-3H3
InChIKeyHHESAQUDAPFIMR-UHFFFAOYSA-N
XLogP5.96
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.75
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-tert-butyl-6-[4-[3-(3,3-difluoropyrrolidin-1-yl)propylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
The IUPAC name of 1'-tert-butyl-6-[4-[3-(3,3-difluoropyrrolidin-1-yl)propylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] (CID 172727075) is 1'-tert-butyl-6-[4-[3-(3,3-difluoropyrrolidin-1-yl)propylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine].
What is the SMILES notation for 1'-tert-butyl-6-[4-[3-(3,3-difluoropyrrolidin-1-yl)propylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
The canonical SMILES for 1'-tert-butyl-6-[4-[3-(3,3-difluoropyrrolidin-1-yl)propylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] is CC(C)(C)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)CCCN5CCC(F)(F)C5)cc4)ccc3O2)CC1.
What is the InChIKey of 1'-tert-butyl-6-[4-[3-(3,3-difluoropyrrolidin-1-yl)propylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
The InChIKey is HHESAQUDAPFIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F2N2O3S/c1-29(2,3)35-18-13-30(14-19-35)12-11-27-21-26(9-10-28(27)38-30)25-7-5-24(6-8-25)22-39(36,37)20-4-16-34-17-15-31(32,33)23-34/h5-10,21H,4,11-20,22-23H2,1-3H3.
What are the key properties of 1'-tert-butyl-6-[4-[3-(3,3-difluoropyrrolidin-1-yl)propylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
1'-tert-butyl-6-[4-[3-(3,3-difluoropyrrolidin-1-yl)propylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] has a molecular weight of 560.75 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-tert-butyl-6-[4-[3-(3,3-difluoropyrrolidin-1-yl)propylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] is sourced from PubChem (CID 172727075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).