N-[(1R,2S,3S,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]-4-fluorobenzenesulfonamide

C25H21F4N3O6S — CID 59635983

IUPACN-[(1R,2S,3S,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]-4-fluorobenzenesulfonamide
SMILESC[C@]12O[C@@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(C#N)c(C(F)(F)F)c1)[C@@H](O)[C@@H]2NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H21F4N3O6S/c1-23-17-18-22(32(21(17)34)14-5-2-12(11-30)16(10-14)25(27,28)29)37-9-8-24(18,38-23)20(33)19(23)31-39(35,36)15-6-3-13(26)4-7-15/h2-7,10,17-20,22,31,33H,8-9H2,1H3/t17-,18+,19+,20+,22+,23+,24-/m1/s1
InChIKeyLNRFPLQZVCAJGU-WDEONKEUSA-N
MW567.52 g/mol
LogP2.29
Rot. Bonds4

About N-[(1R,2S,3S,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]-4-fluorobenzenesulfonamide

N-[(1R,2S,3S,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]-4-fluorobenzenesulfonamide (PubChem CID 59635983) has the molecular formula C25H21F4N3O6S and a molecular weight of 567.52 g/mol. Its IUPAC name is N-[(1R,2S,3S,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2S,3S,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]-4-fluorobenzenesulfonamide
PubChem CID59635983
Molecular FormulaC25H21F4N3O6S
Molecular Weight567.52 g/mol
Exact Mass567.11
IUPAC NameN-[(1R,2S,3S,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]-4-fluorobenzenesulfonamide
SMILESC[C@]12O[C@@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(C#N)c(C(F)(F)F)c1)[C@@H](O)[C@@H]2NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H21F4N3O6S/c1-23-17-18-22(32(21(17)34)14-5-2-12(11-30)16(10-14)25(27,28)29)37-9-8-24(18,38-23)20(33)19(23)31-39(35,36)15-6-3-13(26)4-7-15/h2-7,10,17-20,22,31,33H,8-9H2,1H3/t17-,18+,19+,20+,22+,23+,24-/m1/s1
InChIKeyLNRFPLQZVCAJGU-WDEONKEUSA-N
XLogP2.29
TPSA128.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.52
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1R,2S,3S,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]-4-fluorobenzenesulfonamide with MolForge

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Related Compounds

4-[(1S,5R,8R,9R,10S,12R,13S)-9-methyl-7-oxo-4,11,14-trioxa-6-azapentacyclo[6.4.1.11,9.05,13.010,12]tetradecan-6-yl]-2-(trifluoromethyl)benzonitrile
CID 59635917
4-[(1R,2R,3R,4R,5R,8R,12S)-3-amino-2,4-dimethyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 59635876
4-[(1R,2S,4R,8S)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 71043353
4-[(1R,2S,4R,5S,8S,13R)-2-hydroxy-4-methyl-6-oxo-9,14-dioxa-7-azatetracyclo[6.4.1.11,4.05,13]tetradecan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 91144237
methyl N-[(1R,3R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]carbamate
CID 25145698
[(1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-methylcarbamic acid
CID 67004926
4-[(1S,4S,5S,8S,12R)-4-methyl-3,6-dioxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 90723191
4-[(1R,2R,3R,4S,5S,8S,12R)-2-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 91466712
4-[(1R,3S,4S,5S,8S,12R)-3-azido-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 59635857
(2E)-2-[(1R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-ylidene]propanoic acid
CID 67004838
methyl (2E)-2-[(1R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-ylidene]acetate
CID 86649395
N-[(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]benzenesulfonamide
CID 91448686

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3S,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(1R,2S,3S,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]-4-fluorobenzenesulfonamide (CID 59635983) is N-[(1R,2S,3S,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(1R,2S,3S,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(1R,2S,3S,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]-4-fluorobenzenesulfonamide is C[C@]12O[C@@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(C#N)c(C(F)(F)F)c1)[C@@H](O)[C@@H]2NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[(1R,2S,3S,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]-4-fluorobenzenesulfonamide?
The InChIKey is LNRFPLQZVCAJGU-WDEONKEUSA-N. The full InChI is InChI=1S/C25H21F4N3O6S/c1-23-17-18-22(32(21(17)34)14-5-2-12(11-30)16(10-14)25(27,28)29)37-9-8-24(18,38-23)20(33)19(23)31-39(35,36)15-6-3-13(26)4-7-15/h2-7,10,17-20,22,31,33H,8-9H2,1H3/t17-,18+,19+,20+,22+,23+,24-/m1/s1.
What are the key properties of N-[(1R,2S,3S,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]-4-fluorobenzenesulfonamide?
N-[(1R,2S,3S,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]-4-fluorobenzenesulfonamide has a molecular weight of 567.52 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3S,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 59635983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).