4-[(3S,4R)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile

C19H14Cl2F4N2O5S — CID 139300776

IUPAC4-[(3S,4R)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
SMILESN#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3c(Cl)cc(C(F)(F)F)cc3Cl)C[C@@]2(O)CO)cc1F
InChIInChI=1S/C19H14Cl2F4N2O5S/c20-13-3-11(19(23,24)25)4-14(21)17(13)33(30,31)27-7-16(18(29,8-27)9-28)32-12-2-1-10(6-26)15(22)5-12/h1-5,16,28-29H,7-9H2/t16-,18+/m0/s1
InChIKeyWQQJHVORKBOCPF-FUHWJXTLSA-N
MW529.30 g/mol
LogP3.20
Rot. Bonds5

About 4-[(3S,4R)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile

4-[(3S,4R)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile (PubChem CID 139300776) has the molecular formula C19H14Cl2F4N2O5S and a molecular weight of 529.30 g/mol. Its IUPAC name is 4-[(3S,4R)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(3S,4R)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
PubChem CID139300776
Molecular FormulaC19H14Cl2F4N2O5S
Molecular Weight529.30 g/mol
Exact Mass527.99
IUPAC Name4-[(3S,4R)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
SMILESN#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3c(Cl)cc(C(F)(F)F)cc3Cl)C[C@@]2(O)CO)cc1F
InChIInChI=1S/C19H14Cl2F4N2O5S/c20-13-3-11(19(23,24)25)4-14(21)17(13)33(30,31)27-7-16(18(29,8-27)9-28)32-12-2-1-10(6-26)15(22)5-12/h1-5,16,28-29H,7-9H2/t16-,18+/m0/s1
InChIKeyWQQJHVORKBOCPF-FUHWJXTLSA-N
XLogP3.20
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.30
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The IUPAC name of 4-[(3S,4R)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile (CID 139300776) is 4-[(3S,4R)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile.
What is the SMILES notation for 4-[(3S,4R)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The canonical SMILES for 4-[(3S,4R)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile is N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3c(Cl)cc(C(F)(F)F)cc3Cl)C[C@@]2(O)CO)cc1F.
What is the InChIKey of 4-[(3S,4R)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The InChIKey is WQQJHVORKBOCPF-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H14Cl2F4N2O5S/c20-13-3-11(19(23,24)25)4-14(21)17(13)33(30,31)27-7-16(18(29,8-27)9-28)32-12-2-1-10(6-26)15(22)5-12/h1-5,16,28-29H,7-9H2/t16-,18+/m0/s1.
What are the key properties of 4-[(3S,4R)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
4-[(3S,4R)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile has a molecular weight of 529.30 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile is sourced from PubChem (CID 139300776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).