4-[(3R)-3-(4-azidophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidine-1-carbonitrile

C33H28F8N6O4S — CID 122675616

IUPAC4-[(3R)-3-(4-azidophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidine-1-carbonitrile
SMILESN#CN1CCC(C(=O)N2CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(N=[N+]=[N-])cc3)C2)CC1
InChIInChI=1S/C33H28F8N6O4S/c34-27-2-1-3-28(35)26(27)18-51-31(32(36,37)38,33(39,40)41)23-6-4-22(5-7-23)30(52(49,50)25-10-8-24(9-11-25)44-45-43)14-17-47(19-30)29(48)21-12-15-46(20-42)16-13-21/h1-11,21H,12-19H2/t30-/m0/s1
InChIKeyARDMWUVTPRHIOE-PMERELPUSA-N
MW756.68 g/mol
LogP7.54
Rot. Bonds9

About 4-[(3R)-3-(4-azidophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidine-1-carbonitrile

4-[(3R)-3-(4-azidophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidine-1-carbonitrile (PubChem CID 122675616) has the molecular formula C33H28F8N6O4S and a molecular weight of 756.68 g/mol. Its IUPAC name is 4-[(3R)-3-(4-azidophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidine-1-carbonitrile.

Molecular Properties

Compound Name4-[(3R)-3-(4-azidophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidine-1-carbonitrile
PubChem CID122675616
Molecular FormulaC33H28F8N6O4S
Molecular Weight756.68 g/mol
Exact Mass756.18
IUPAC Name4-[(3R)-3-(4-azidophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidine-1-carbonitrile
SMILESN#CN1CCC(C(=O)N2CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(N=[N+]=[N-])cc3)C2)CC1
InChIInChI=1S/C33H28F8N6O4S/c34-27-2-1-3-28(35)26(27)18-51-31(32(36,37)38,33(39,40)41)23-6-4-22(5-7-23)30(52(49,50)25-10-8-24(9-11-25)44-45-43)14-17-47(19-30)29(48)21-12-15-46(20-42)16-13-21/h1-11,21H,12-19H2/t30-/m0/s1
InChIKeyARDMWUVTPRHIOE-PMERELPUSA-N
XLogP7.54
TPSA139.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.68
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(4-azidophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidine-1-carbonitrile?
The IUPAC name of 4-[(3R)-3-(4-azidophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidine-1-carbonitrile (CID 122675616) is 4-[(3R)-3-(4-azidophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidine-1-carbonitrile.
What is the SMILES notation for 4-[(3R)-3-(4-azidophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidine-1-carbonitrile?
The canonical SMILES for 4-[(3R)-3-(4-azidophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidine-1-carbonitrile is N#CN1CCC(C(=O)N2CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(N=[N+]=[N-])cc3)C2)CC1.
What is the InChIKey of 4-[(3R)-3-(4-azidophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidine-1-carbonitrile?
The InChIKey is ARDMWUVTPRHIOE-PMERELPUSA-N. The full InChI is InChI=1S/C33H28F8N6O4S/c34-27-2-1-3-28(35)26(27)18-51-31(32(36,37)38,33(39,40)41)23-6-4-22(5-7-23)30(52(49,50)25-10-8-24(9-11-25)44-45-43)14-17-47(19-30)29(48)21-12-15-46(20-42)16-13-21/h1-11,21H,12-19H2/t30-/m0/s1.
What are the key properties of 4-[(3R)-3-(4-azidophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidine-1-carbonitrile?
4-[(3R)-3-(4-azidophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidine-1-carbonitrile has a molecular weight of 756.68 g/mol, XLogP of 7.54, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(4-azidophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidine-1-carbonitrile is sourced from PubChem (CID 122675616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).