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

C35H38FNO5S2 — CID 10282859

IUPAC1,1-dicyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-ol
SMILESCC(C)(c1cc(-c2cccc(CC(F)(c3ccc(S(C)(=O)=O)cc3)C(O)(C3CC3)C3CC3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C35H38FNO5S2/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
InChIKeyBPCBVEZGCYQKMS-UHFFFAOYSA-N
MW635.82 g/mol
LogP6.54
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

1,1-dicyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-ol (PubChem CID 10282859) has the molecular formula C35H38FNO5S2 and a molecular weight of 635.82 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.

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
PubChem CID10282859
Molecular FormulaC35H38FNO5S2
Molecular Weight635.82 g/mol
Exact Mass635.22
IUPAC Name1,1-dicyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-ol
SMILESCC(C)(c1cc(-c2cccc(CC(F)(c3ccc(S(C)(=O)=O)cc3)C(O)(C3CC3)C3CC3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C35H38FNO5S2/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
InChIKeyBPCBVEZGCYQKMS-UHFFFAOYSA-N
XLogP6.54
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.82
LogP ≤ 56.54
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?
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 (CID 10282859) is 1,1-dicyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-ol.
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?
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 is CC(C)(c1cc(-c2cccc(CC(F)(c3ccc(S(C)(=O)=O)cc3)C(O)(C3CC3)C3CC3)c2)c2ncccc2c1)S(C)(=O)=O.
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?
The InChIKey is BPCBVEZGCYQKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FNO5S2/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.
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?
1,1-dicyclopropyl-2-fluoro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-ol has a molecular weight of 635.82 g/mol, XLogP of 6.54, 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 is sourced from PubChem (CID 10282859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).