[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-yl]-[(1R)-7-chloro-1,6-dimethyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methanone

C31H41ClF2N3O3S+ — CID 58692385

IUPAC[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-yl]-[(1R)-7-chloro-1,6-dimethyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methanone
SMILESCc1cc2c(cc1Cl)[C@@H](C)N(S(C)(=O)=O)CC21CCN(C(=O)C2C[NH+](C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C31H40ClF2N3O3S/c1-19-13-26-23(15-27(19)32)20(2)37(41(6,39)40)18-31(26)9-11-35(12-10-31)29(38)25-17-36(30(3,4)5)16-24(25)22-8-7-21(33)14-28(22)34/h7-8,13-15,20,24-25H,9-12,16-18H2,1-6H3/p+1/t20-,24+,25?/m1/s1
InChIKeyLDFZSHYNXGJZMV-NNTPGIFBSA-O
MW609.20 g/mol
LogP4.22
Rot. Bonds3

About [(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-yl]-[(1R)-7-chloro-1,6-dimethyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methanone

[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-yl]-[(1R)-7-chloro-1,6-dimethyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methanone (PubChem CID 58692385) has the molecular formula C31H41ClF2N3O3S+ and a molecular weight of 609.20 g/mol. Its IUPAC name is [(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-yl]-[(1R)-7-chloro-1,6-dimethyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Name[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-yl]-[(1R)-7-chloro-1,6-dimethyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methanone
PubChem CID58692385
Molecular FormulaC31H41ClF2N3O3S+
Molecular Weight609.20 g/mol
Exact Mass608.25
IUPAC Name[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-yl]-[(1R)-7-chloro-1,6-dimethyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methanone
SMILESCc1cc2c(cc1Cl)[C@@H](C)N(S(C)(=O)=O)CC21CCN(C(=O)C2C[NH+](C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C31H40ClF2N3O3S/c1-19-13-26-23(15-27(19)32)20(2)37(41(6,39)40)18-31(26)9-11-35(12-10-31)29(38)25-17-36(30(3,4)5)16-24(25)22-8-7-21(33)14-28(22)34/h7-8,13-15,20,24-25H,9-12,16-18H2,1-6H3/p+1/t20-,24+,25?/m1/s1
InChIKeyLDFZSHYNXGJZMV-NNTPGIFBSA-O
XLogP4.22
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.20
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-yl]-[(1R)-7-chloro-1,6-dimethyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-yl]-[(1R)-7-chloro-1,6-dimethyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methanone?
The IUPAC name of [(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-yl]-[(1R)-7-chloro-1,6-dimethyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methanone (CID 58692385) is [(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-yl]-[(1R)-7-chloro-1,6-dimethyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methanone.
What is the SMILES notation for [(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-yl]-[(1R)-7-chloro-1,6-dimethyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for [(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-yl]-[(1R)-7-chloro-1,6-dimethyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methanone is Cc1cc2c(cc1Cl)[C@@H](C)N(S(C)(=O)=O)CC21CCN(C(=O)C2C[NH+](C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1.
What is the InChIKey of [(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-yl]-[(1R)-7-chloro-1,6-dimethyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methanone?
The InChIKey is LDFZSHYNXGJZMV-NNTPGIFBSA-O. The full InChI is InChI=1S/C31H40ClF2N3O3S/c1-19-13-26-23(15-27(19)32)20(2)37(41(6,39)40)18-31(26)9-11-35(12-10-31)29(38)25-17-36(30(3,4)5)16-24(25)22-8-7-21(33)14-28(22)34/h7-8,13-15,20,24-25H,9-12,16-18H2,1-6H3/p+1/t20-,24+,25?/m1/s1.
What are the key properties of [(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-yl]-[(1R)-7-chloro-1,6-dimethyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methanone?
[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-yl]-[(1R)-7-chloro-1,6-dimethyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methanone has a molecular weight of 609.20 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-yl]-[(1R)-7-chloro-1,6-dimethyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 58692385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).