tert-butyl 1'-[4-[(3,4-difluorophenyl)sulfonyl-methylamino]-3-phenylbutyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate

C35H43F2N3O4S — CID 59004143

IUPACtert-butyl 1'-[4-[(3,4-difluorophenyl)sulfonyl-methylamino]-3-phenylbutyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
SMILESCN(CC(CCN1CCC2(CC1)CN(C(=O)OC(C)(C)C)Cc1ccccc12)c1ccccc1)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C35H43F2N3O4S/c1-34(2,3)44-33(41)40-24-28-12-8-9-13-30(28)35(25-40)17-20-39(21-18-35)19-16-27(26-10-6-5-7-11-26)23-38(4)45(42,43)29-14-15-31(36)32(37)22-29/h5-15,22,27H,16-21,23-25H2,1-4H3
InChIKeyXWSJPYHRUNQDHE-UHFFFAOYSA-N
MW639.81 g/mol
LogP6.54
Rot. Bonds8

About tert-butyl 1'-[4-[(3,4-difluorophenyl)sulfonyl-methylamino]-3-phenylbutyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate

tert-butyl 1'-[4-[(3,4-difluorophenyl)sulfonyl-methylamino]-3-phenylbutyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate (PubChem CID 59004143) has the molecular formula C35H43F2N3O4S and a molecular weight of 639.81 g/mol. Its IUPAC name is tert-butyl 1'-[4-[(3,4-difluorophenyl)sulfonyl-methylamino]-3-phenylbutyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1'-[4-[(3,4-difluorophenyl)sulfonyl-methylamino]-3-phenylbutyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
PubChem CID59004143
Molecular FormulaC35H43F2N3O4S
Molecular Weight639.81 g/mol
Exact Mass639.29
IUPAC Nametert-butyl 1'-[4-[(3,4-difluorophenyl)sulfonyl-methylamino]-3-phenylbutyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
SMILESCN(CC(CCN1CCC2(CC1)CN(C(=O)OC(C)(C)C)Cc1ccccc12)c1ccccc1)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C35H43F2N3O4S/c1-34(2,3)44-33(41)40-24-28-12-8-9-13-30(28)35(25-40)17-20-39(21-18-35)19-16-27(26-10-6-5-7-11-26)23-38(4)45(42,43)29-14-15-31(36)32(37)22-29/h5-15,22,27H,16-21,23-25H2,1-4H3
InChIKeyXWSJPYHRUNQDHE-UHFFFAOYSA-N
XLogP6.54
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.81
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1'-[4-[(3,4-difluorophenyl)sulfonyl-methylamino]-3-phenylbutyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate?
The IUPAC name of tert-butyl 1'-[4-[(3,4-difluorophenyl)sulfonyl-methylamino]-3-phenylbutyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate (CID 59004143) is tert-butyl 1'-[4-[(3,4-difluorophenyl)sulfonyl-methylamino]-3-phenylbutyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate.
What is the SMILES notation for tert-butyl 1'-[4-[(3,4-difluorophenyl)sulfonyl-methylamino]-3-phenylbutyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate?
The canonical SMILES for tert-butyl 1'-[4-[(3,4-difluorophenyl)sulfonyl-methylamino]-3-phenylbutyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate is CN(CC(CCN1CCC2(CC1)CN(C(=O)OC(C)(C)C)Cc1ccccc12)c1ccccc1)S(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of tert-butyl 1'-[4-[(3,4-difluorophenyl)sulfonyl-methylamino]-3-phenylbutyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate?
The InChIKey is XWSJPYHRUNQDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F2N3O4S/c1-34(2,3)44-33(41)40-24-28-12-8-9-13-30(28)35(25-40)17-20-39(21-18-35)19-16-27(26-10-6-5-7-11-26)23-38(4)45(42,43)29-14-15-31(36)32(37)22-29/h5-15,22,27H,16-21,23-25H2,1-4H3.
What are the key properties of tert-butyl 1'-[4-[(3,4-difluorophenyl)sulfonyl-methylamino]-3-phenylbutyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate?
tert-butyl 1'-[4-[(3,4-difluorophenyl)sulfonyl-methylamino]-3-phenylbutyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate has a molecular weight of 639.81 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1'-[4-[(3,4-difluorophenyl)sulfonyl-methylamino]-3-phenylbutyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate is sourced from PubChem (CID 59004143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).