2-[4-[(1S,3R)-4-amino-1-(4-fluorophenyl)sulfonyl-3-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C22H22F7NO3S — CID 118209404

IUPAC2-[4-[(1S,3R)-4-amino-1-(4-fluorophenyl)sulfonyl-3-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESC[C@@H]1C[C@@](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CCC1N
InChIInChI=1S/C22H22F7NO3S/c1-13-12-19(11-10-18(13)30,34(32,33)17-8-6-16(23)7-9-17)14-2-4-15(5-3-14)20(31,21(24,25)26)22(27,28)29/h2-9,13,18,31H,10-12,30H2,1H3/t13-,18?,19+/m1/s1
InChIKeyZFLBIZGMDBBVRL-WRGHYRGKSA-N
MW513.48 g/mol
LogP4.95
Rot. Bonds4

About 2-[4-[(1S,3R)-4-amino-1-(4-fluorophenyl)sulfonyl-3-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[(1S,3R)-4-amino-1-(4-fluorophenyl)sulfonyl-3-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 118209404) has the molecular formula C22H22F7NO3S and a molecular weight of 513.48 g/mol. Its IUPAC name is 2-[4-[(1S,3R)-4-amino-1-(4-fluorophenyl)sulfonyl-3-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[(1S,3R)-4-amino-1-(4-fluorophenyl)sulfonyl-3-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID118209404
Molecular FormulaC22H22F7NO3S
Molecular Weight513.48 g/mol
Exact Mass513.12
IUPAC Name2-[4-[(1S,3R)-4-amino-1-(4-fluorophenyl)sulfonyl-3-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESC[C@@H]1C[C@@](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CCC1N
InChIInChI=1S/C22H22F7NO3S/c1-13-12-19(11-10-18(13)30,34(32,33)17-8-6-16(23)7-9-17)14-2-4-15(5-3-14)20(31,21(24,25)26)22(27,28)29/h2-9,13,18,31H,10-12,30H2,1H3/t13-,18?,19+/m1/s1
InChIKeyZFLBIZGMDBBVRL-WRGHYRGKSA-N
XLogP4.95
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.48
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S,3R)-4-amino-1-(4-fluorophenyl)sulfonyl-3-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[(1S,3R)-4-amino-1-(4-fluorophenyl)sulfonyl-3-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 118209404) is 2-[4-[(1S,3R)-4-amino-1-(4-fluorophenyl)sulfonyl-3-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[(1S,3R)-4-amino-1-(4-fluorophenyl)sulfonyl-3-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[(1S,3R)-4-amino-1-(4-fluorophenyl)sulfonyl-3-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is C[C@@H]1C[C@@](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CCC1N.
What is the InChIKey of 2-[4-[(1S,3R)-4-amino-1-(4-fluorophenyl)sulfonyl-3-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is ZFLBIZGMDBBVRL-WRGHYRGKSA-N. The full InChI is InChI=1S/C22H22F7NO3S/c1-13-12-19(11-10-18(13)30,34(32,33)17-8-6-16(23)7-9-17)14-2-4-15(5-3-14)20(31,21(24,25)26)22(27,28)29/h2-9,13,18,31H,10-12,30H2,1H3/t13-,18?,19+/m1/s1.
What are the key properties of 2-[4-[(1S,3R)-4-amino-1-(4-fluorophenyl)sulfonyl-3-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[(1S,3R)-4-amino-1-(4-fluorophenyl)sulfonyl-3-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 513.48 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S,3R)-4-amino-1-(4-fluorophenyl)sulfonyl-3-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 118209404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).