1,1-dicyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-ol;hydrochloride

C35H39ClFNO5S2 — CID 52947776

IUPAC1,1-dicyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-ol;hydrochloride
SMILESCC(C)(c1cc(-c2cccc(CC(F)(c3ccc(S(C)(=O)=O)cc3)C(O)(C3CC3)C3CC3)c2)c2ncccc2c1)S(C)(=O)=O.Cl
InChIInChI=1S/C35H38FNO5S2.ClH/c1-33(2,44(4,41)42)29-20-25-9-6-18-37-32(25)31(21-29)24-8-5-7-23(19-24)22-34(36,35(38,27-10-11-27)28-12-13-28)26-14-16-30(17-15-26)43(3,39)40;/h5-9,14-21,27-28,38H,10-13,22H2,1-4H3;1H
InChIKeyWKYHGYCACLVRGF-UHFFFAOYSA-N
MW672.28 g/mol
LogP6.97
Rot. Bonds10

About 1,1-dicyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-ol;hydrochloride

1,1-dicyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-ol;hydrochloride (PubChem CID 52947776) has the molecular formula C35H39ClFNO5S2 and a molecular weight of 672.28 g/mol. Its IUPAC name is 1,1-dicyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-ol;hydrochloride.

Molecular Properties

Compound Name1,1-dicyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-ol;hydrochloride
PubChem CID52947776
Molecular FormulaC35H39ClFNO5S2
Molecular Weight672.28 g/mol
Exact Mass671.19
IUPAC Name1,1-dicyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-ol;hydrochloride
SMILESCC(C)(c1cc(-c2cccc(CC(F)(c3ccc(S(C)(=O)=O)cc3)C(O)(C3CC3)C3CC3)c2)c2ncccc2c1)S(C)(=O)=O.Cl
InChIInChI=1S/C35H38FNO5S2.ClH/c1-33(2,44(4,41)42)29-20-25-9-6-18-37-32(25)31(21-29)24-8-5-7-23(19-24)22-34(36,35(38,27-10-11-27)28-12-13-28)26-14-16-30(17-15-26)43(3,39)40;/h5-9,14-21,27-28,38H,10-13,22H2,1-4H3;1H
InChIKeyWKYHGYCACLVRGF-UHFFFAOYSA-N
XLogP6.97
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.28
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1-dicyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-ol;hydrochloride?
The IUPAC name of 1,1-dicyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-ol;hydrochloride (CID 52947776) is 1,1-dicyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-ol;hydrochloride.
What is the SMILES notation for 1,1-dicyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-ol;hydrochloride?
The canonical SMILES for 1,1-dicyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-ol;hydrochloride is CC(C)(c1cc(-c2cccc(CC(F)(c3ccc(S(C)(=O)=O)cc3)C(O)(C3CC3)C3CC3)c2)c2ncccc2c1)S(C)(=O)=O.Cl.
What is the InChIKey of 1,1-dicyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-ol;hydrochloride?
The InChIKey is WKYHGYCACLVRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FNO5S2.ClH/c1-33(2,44(4,41)42)29-20-25-9-6-18-37-32(25)31(21-29)24-8-5-7-23(19-24)22-34(36,35(38,27-10-11-27)28-12-13-28)26-14-16-30(17-15-26)43(3,39)40;/h5-9,14-21,27-28,38H,10-13,22H2,1-4H3;1H.
What are the key properties of 1,1-dicyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-ol;hydrochloride?
1,1-dicyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-ol;hydrochloride has a molecular weight of 672.28 g/mol, XLogP of 6.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dicyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-ol;hydrochloride is sourced from PubChem (CID 52947776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).