(3S,4S,5R)-4-fluoro-7-[2-(4-fluorophenyl)-4-phenyl-6-propan-2-ylphenyl]-3,5-dihydroxyheptanoic acid

C28H30F2O4 — CID 58589588

IUPAC(3S,4S,5R)-4-fluoro-7-[2-(4-fluorophenyl)-4-phenyl-6-propan-2-ylphenyl]-3,5-dihydroxyheptanoic acid
SMILESCC(C)c1cc(-c2ccccc2)cc(-c2ccc(F)cc2)c1CC[C@@H](O)[C@H](F)[C@@H](O)CC(=O)O
InChIInChI=1S/C28H30F2O4/c1-17(2)23-14-20(18-6-4-3-5-7-18)15-24(19-8-10-21(29)11-9-19)22(23)12-13-25(31)28(30)26(32)16-27(33)34/h3-11,14-15,17,25-26,28,31-32H,12-13,16H2,1-2H3,(H,33,34)/t25-,26+,28+/m1/s1
InChIKeyKSGBOTOGRKIFAZ-PBWSGDRGSA-N
MW468.54 g/mol
LogP5.75
Rot. Bonds10

About (3S,4S,5R)-4-fluoro-7-[2-(4-fluorophenyl)-4-phenyl-6-propan-2-ylphenyl]-3,5-dihydroxyheptanoic acid

(3S,4S,5R)-4-fluoro-7-[2-(4-fluorophenyl)-4-phenyl-6-propan-2-ylphenyl]-3,5-dihydroxyheptanoic acid (PubChem CID 58589588) has the molecular formula C28H30F2O4 and a molecular weight of 468.54 g/mol. Its IUPAC name is (3S,4S,5R)-4-fluoro-7-[2-(4-fluorophenyl)-4-phenyl-6-propan-2-ylphenyl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3S,4S,5R)-4-fluoro-7-[2-(4-fluorophenyl)-4-phenyl-6-propan-2-ylphenyl]-3,5-dihydroxyheptanoic acid
PubChem CID58589588
Molecular FormulaC28H30F2O4
Molecular Weight468.54 g/mol
Exact Mass468.21
IUPAC Name(3S,4S,5R)-4-fluoro-7-[2-(4-fluorophenyl)-4-phenyl-6-propan-2-ylphenyl]-3,5-dihydroxyheptanoic acid
SMILESCC(C)c1cc(-c2ccccc2)cc(-c2ccc(F)cc2)c1CC[C@@H](O)[C@H](F)[C@@H](O)CC(=O)O
InChIInChI=1S/C28H30F2O4/c1-17(2)23-14-20(18-6-4-3-5-7-18)15-24(19-8-10-21(29)11-9-19)22(23)12-13-25(31)28(30)26(32)16-27(33)34/h3-11,14-15,17,25-26,28,31-32H,12-13,16H2,1-2H3,(H,33,34)/t25-,26+,28+/m1/s1
InChIKeyKSGBOTOGRKIFAZ-PBWSGDRGSA-N
XLogP5.75
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.54
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,5S)-7-[2,4-bis(4-fluorophenyl)-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-ynoic acid
CID 22842455
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 71019865
2-[4-(4-fluorophenyl)-3-(hydroxymethyl)-2,6-di(propan-2-yl)phenyl]acetic acid
CID 22004868
2-(4-fluorophenyl)-6-phenyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyridine
CID 171438718
4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenol
CID 58077888
(3R,5R)-7-[4-(anilinomethyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 59961985
2,4-bis(4-fluorophenyl)-N-methyl-6-propan-2-ylaniline
CID 175391873
(3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 21029434
7-fluoro-4-(4-fluorophenyl)-1-phenyl-2-propan-2-ylnaphthalene
CID 71425194
but-1-ene;7-[5-(4-fluorophenyl)-3-(phenylcarbamoyl)-2-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;prop-1-ene
CID 143190374
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;trihydrate
CID 66713564
(3R,5R)-7-[2-(4-fluorophenyl)-4-[(4-phenylphenyl)methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
CID 24901662

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4-fluoro-7-[2-(4-fluorophenyl)-4-phenyl-6-propan-2-ylphenyl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3S,4S,5R)-4-fluoro-7-[2-(4-fluorophenyl)-4-phenyl-6-propan-2-ylphenyl]-3,5-dihydroxyheptanoic acid (CID 58589588) is (3S,4S,5R)-4-fluoro-7-[2-(4-fluorophenyl)-4-phenyl-6-propan-2-ylphenyl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for (3S,4S,5R)-4-fluoro-7-[2-(4-fluorophenyl)-4-phenyl-6-propan-2-ylphenyl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3S,4S,5R)-4-fluoro-7-[2-(4-fluorophenyl)-4-phenyl-6-propan-2-ylphenyl]-3,5-dihydroxyheptanoic acid is CC(C)c1cc(-c2ccccc2)cc(-c2ccc(F)cc2)c1CC[C@@H](O)[C@H](F)[C@@H](O)CC(=O)O.
What is the InChIKey of (3S,4S,5R)-4-fluoro-7-[2-(4-fluorophenyl)-4-phenyl-6-propan-2-ylphenyl]-3,5-dihydroxyheptanoic acid?
The InChIKey is KSGBOTOGRKIFAZ-PBWSGDRGSA-N. The full InChI is InChI=1S/C28H30F2O4/c1-17(2)23-14-20(18-6-4-3-5-7-18)15-24(19-8-10-21(29)11-9-19)22(23)12-13-25(31)28(30)26(32)16-27(33)34/h3-11,14-15,17,25-26,28,31-32H,12-13,16H2,1-2H3,(H,33,34)/t25-,26+,28+/m1/s1.
What are the key properties of (3S,4S,5R)-4-fluoro-7-[2-(4-fluorophenyl)-4-phenyl-6-propan-2-ylphenyl]-3,5-dihydroxyheptanoic acid?
(3S,4S,5R)-4-fluoro-7-[2-(4-fluorophenyl)-4-phenyl-6-propan-2-ylphenyl]-3,5-dihydroxyheptanoic acid has a molecular weight of 468.54 g/mol, XLogP of 5.75, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-4-fluoro-7-[2-(4-fluorophenyl)-4-phenyl-6-propan-2-ylphenyl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 58589588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).