(6R)-8-[2-chloro-5-[2,2,2-trifluoro-1-(3,4,5-trifluoroanilino)ethyl]phenyl]sulfonyl-6-methyl-8-azabicyclo[3.2.1]octan-3-ol

C22H21ClF6N2O3S — CID 130292084

IUPAC(6R)-8-[2-chloro-5-[2,2,2-trifluoro-1-(3,4,5-trifluoroanilino)ethyl]phenyl]sulfonyl-6-methyl-8-azabicyclo[3.2.1]octan-3-ol
SMILESC[C@@H]1CC2CC(O)CC1N2S(=O)(=O)c1cc(C(Nc2cc(F)c(F)c(F)c2)C(F)(F)F)ccc1Cl
InChIInChI=1S/C22H21ClF6N2O3S/c1-10-4-13-8-14(32)9-18(10)31(13)35(33,34)19-5-11(2-3-15(19)23)21(22(27,28)29)30-12-6-16(24)20(26)17(25)7-12/h2-3,5-7,10,13-14,18,21,30,32H,4,8-9H2,1H3/t10-,13?,14?,18?,21?/m1/s1
InChIKeyPYKJTEFPFGWKKX-LUWYCFQQSA-N
MW542.93 g/mol
LogP5.40
Rot. Bonds5

About (6R)-8-[2-chloro-5-[2,2,2-trifluoro-1-(3,4,5-trifluoroanilino)ethyl]phenyl]sulfonyl-6-methyl-8-azabicyclo[3.2.1]octan-3-ol

(6R)-8-[2-chloro-5-[2,2,2-trifluoro-1-(3,4,5-trifluoroanilino)ethyl]phenyl]sulfonyl-6-methyl-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 130292084) has the molecular formula C22H21ClF6N2O3S and a molecular weight of 542.93 g/mol. Its IUPAC name is (6R)-8-[2-chloro-5-[2,2,2-trifluoro-1-(3,4,5-trifluoroanilino)ethyl]phenyl]sulfonyl-6-methyl-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(6R)-8-[2-chloro-5-[2,2,2-trifluoro-1-(3,4,5-trifluoroanilino)ethyl]phenyl]sulfonyl-6-methyl-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID130292084
Molecular FormulaC22H21ClF6N2O3S
Molecular Weight542.93 g/mol
Exact Mass542.09
IUPAC Name(6R)-8-[2-chloro-5-[2,2,2-trifluoro-1-(3,4,5-trifluoroanilino)ethyl]phenyl]sulfonyl-6-methyl-8-azabicyclo[3.2.1]octan-3-ol
SMILESC[C@@H]1CC2CC(O)CC1N2S(=O)(=O)c1cc(C(Nc2cc(F)c(F)c(F)c2)C(F)(F)F)ccc1Cl
InChIInChI=1S/C22H21ClF6N2O3S/c1-10-4-13-8-14(32)9-18(10)31(13)35(33,34)19-5-11(2-3-15(19)23)21(22(27,28)29)30-12-6-16(24)20(26)17(25)7-12/h2-3,5-7,10,13-14,18,21,30,32H,4,8-9H2,1H3/t10-,13?,14?,18?,21?/m1/s1
InChIKeyPYKJTEFPFGWKKX-LUWYCFQQSA-N
XLogP5.40
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.93
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (6R)-8-[2-chloro-5-[2,2,2-trifluoro-1-(3,4,5-trifluoroanilino)ethyl]phenyl]sulfonyl-6-methyl-8-azabicyclo[3.2.1]octan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-8-[2-chloro-5-[2,2,2-trifluoro-1-(3,4,5-trifluoroanilino)ethyl]phenyl]sulfonyl-6-methyl-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (6R)-8-[2-chloro-5-[2,2,2-trifluoro-1-(3,4,5-trifluoroanilino)ethyl]phenyl]sulfonyl-6-methyl-8-azabicyclo[3.2.1]octan-3-ol (CID 130292084) is (6R)-8-[2-chloro-5-[2,2,2-trifluoro-1-(3,4,5-trifluoroanilino)ethyl]phenyl]sulfonyl-6-methyl-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (6R)-8-[2-chloro-5-[2,2,2-trifluoro-1-(3,4,5-trifluoroanilino)ethyl]phenyl]sulfonyl-6-methyl-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (6R)-8-[2-chloro-5-[2,2,2-trifluoro-1-(3,4,5-trifluoroanilino)ethyl]phenyl]sulfonyl-6-methyl-8-azabicyclo[3.2.1]octan-3-ol is C[C@@H]1CC2CC(O)CC1N2S(=O)(=O)c1cc(C(Nc2cc(F)c(F)c(F)c2)C(F)(F)F)ccc1Cl.
What is the InChIKey of (6R)-8-[2-chloro-5-[2,2,2-trifluoro-1-(3,4,5-trifluoroanilino)ethyl]phenyl]sulfonyl-6-methyl-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is PYKJTEFPFGWKKX-LUWYCFQQSA-N. The full InChI is InChI=1S/C22H21ClF6N2O3S/c1-10-4-13-8-14(32)9-18(10)31(13)35(33,34)19-5-11(2-3-15(19)23)21(22(27,28)29)30-12-6-16(24)20(26)17(25)7-12/h2-3,5-7,10,13-14,18,21,30,32H,4,8-9H2,1H3/t10-,13?,14?,18?,21?/m1/s1.
What are the key properties of (6R)-8-[2-chloro-5-[2,2,2-trifluoro-1-(3,4,5-trifluoroanilino)ethyl]phenyl]sulfonyl-6-methyl-8-azabicyclo[3.2.1]octan-3-ol?
(6R)-8-[2-chloro-5-[2,2,2-trifluoro-1-(3,4,5-trifluoroanilino)ethyl]phenyl]sulfonyl-6-methyl-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 542.93 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-8-[2-chloro-5-[2,2,2-trifluoro-1-(3,4,5-trifluoroanilino)ethyl]phenyl]sulfonyl-6-methyl-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 130292084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).