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N-[(1R,2S,4R,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-2,2,2-trifluoroethanesulfonamide

C20H18Cl2F3N3O5S — CID 59636081

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(1R,2S,4R,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-2,2,2-trifluoroethanesulfonamide
SMILESC[C@@]12C[C@H](NS(=O)(=O)CC(F)(F)F)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1cc(Cl)c(C#N)c(Cl)c1)O2
InChIInChI=1S/C20H18Cl2F3N3O5S/c1-18-6-13(27-34(30,31)8-20(23,24)25)19(33-18)2-3-32-17-15(19)14(18)16(29)28(17)9-4-11(21)10(7-26)12(22)5-9/h4-5,13-15,17,27H,2-3,6,8H2,1H3/t13-,14+,15-,17-,18+,19-/m0/s1
InChIKeyCPNNQXZXERSHAE-URXDRIIQSA-N
MW540.35 g/mol
LogP2.97
Rot. Bonds4

About N-[(1R,2S,4R,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-2,2,2-trifluoroethanesulfonamide

N-[(1R,2S,4R,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 59636081) has the molecular formula C20H18Cl2F3N3O5S and a molecular weight of 540.35 g/mol. Its IUPAC name is N-[(1R,2S,4R,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[(1R,2S,4R,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-2,2,2-trifluoroethanesulfonamide
PubChem CID59636081
Molecular FormulaC20H18Cl2F3N3O5S
Molecular Weight540.35 g/mol
Exact Mass539.03
IUPAC NameN-[(1R,2S,4R,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-2,2,2-trifluoroethanesulfonamide
SMILESC[C@@]12C[C@H](NS(=O)(=O)CC(F)(F)F)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1cc(Cl)c(C#N)c(Cl)c1)O2
InChIInChI=1S/C20H18Cl2F3N3O5S/c1-18-6-13(27-34(30,31)8-20(23,24)25)19(33-18)2-3-32-17-15(19)14(18)16(29)28(17)9-4-11(21)10(7-26)12(22)5-9/h4-5,13-15,17,27H,2-3,6,8H2,1H3/t13-,14+,15-,17-,18+,19-/m0/s1
InChIKeyCPNNQXZXERSHAE-URXDRIIQSA-N
XLogP2.97
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1R,2S,4R,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-2,2,2-trifluoroethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,4R,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[(1R,2S,4R,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-2,2,2-trifluoroethanesulfonamide (CID 59636081) is N-[(1R,2S,4R,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[(1R,2S,4R,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[(1R,2S,4R,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-2,2,2-trifluoroethanesulfonamide is C[C@@]12C[C@H](NS(=O)(=O)CC(F)(F)F)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1cc(Cl)c(C#N)c(Cl)c1)O2.
What is the InChIKey of N-[(1R,2S,4R,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is CPNNQXZXERSHAE-URXDRIIQSA-N. The full InChI is InChI=1S/C20H18Cl2F3N3O5S/c1-18-6-13(27-34(30,31)8-20(23,24)25)19(33-18)2-3-32-17-15(19)14(18)16(29)28(17)9-4-11(21)10(7-26)12(22)5-9/h4-5,13-15,17,27H,2-3,6,8H2,1H3/t13-,14+,15-,17-,18+,19-/m0/s1.
What are the key properties of N-[(1R,2S,4R,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-2,2,2-trifluoroethanesulfonamide?
N-[(1R,2S,4R,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 540.35 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,4R,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 59636081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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