(2R,4S)-2-[(4-cyanophenyl)methyl]-6-(4-fluorophenyl)-4-hydroxyhexanoic acid

C20H20FNO3 — CID 160809435

IUPAC(2R,4S)-2-[(4-cyanophenyl)methyl]-6-(4-fluorophenyl)-4-hydroxyhexanoic acid
SMILESN#Cc1ccc(C[C@H](C[C@@H](O)CCc2ccc(F)cc2)C(=O)O)cc1
InChIInChI=1S/C20H20FNO3/c21-18-8-5-14(6-9-18)7-10-19(23)12-17(20(24)25)11-15-1-3-16(13-22)4-2-15/h1-6,8-9,17,19,23H,7,10-12H2,(H,24,25)/t17-,19+/m1/s1
InChIKeySECVDWIODFVVMQ-MJGOQNOKSA-N
MW341.38 g/mol
LogP3.32
Rot. Bonds8

About (2R,4S)-2-[(4-cyanophenyl)methyl]-6-(4-fluorophenyl)-4-hydroxyhexanoic acid

(2R,4S)-2-[(4-cyanophenyl)methyl]-6-(4-fluorophenyl)-4-hydroxyhexanoic acid (PubChem CID 160809435) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is (2R,4S)-2-[(4-cyanophenyl)methyl]-6-(4-fluorophenyl)-4-hydroxyhexanoic acid.

Molecular Properties

Compound Name(2R,4S)-2-[(4-cyanophenyl)methyl]-6-(4-fluorophenyl)-4-hydroxyhexanoic acid
PubChem CID160809435
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Name(2R,4S)-2-[(4-cyanophenyl)methyl]-6-(4-fluorophenyl)-4-hydroxyhexanoic acid
SMILESN#Cc1ccc(C[C@H](C[C@@H](O)CCc2ccc(F)cc2)C(=O)O)cc1
InChIInChI=1S/C20H20FNO3/c21-18-8-5-14(6-9-18)7-10-19(23)12-17(20(24)25)11-15-1-3-16(13-22)4-2-15/h1-6,8-9,17,19,23H,7,10-12H2,(H,24,25)/t17-,19+/m1/s1
InChIKeySECVDWIODFVVMQ-MJGOQNOKSA-N
XLogP3.32
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-[(4-cyanophenyl)methyl]-6-(4-fluorophenyl)-4-hydroxyhexanoic acid?
The IUPAC name of (2R,4S)-2-[(4-cyanophenyl)methyl]-6-(4-fluorophenyl)-4-hydroxyhexanoic acid (CID 160809435) is (2R,4S)-2-[(4-cyanophenyl)methyl]-6-(4-fluorophenyl)-4-hydroxyhexanoic acid.
What is the SMILES notation for (2R,4S)-2-[(4-cyanophenyl)methyl]-6-(4-fluorophenyl)-4-hydroxyhexanoic acid?
The canonical SMILES for (2R,4S)-2-[(4-cyanophenyl)methyl]-6-(4-fluorophenyl)-4-hydroxyhexanoic acid is N#Cc1ccc(C[C@H](C[C@@H](O)CCc2ccc(F)cc2)C(=O)O)cc1.
What is the InChIKey of (2R,4S)-2-[(4-cyanophenyl)methyl]-6-(4-fluorophenyl)-4-hydroxyhexanoic acid?
The InChIKey is SECVDWIODFVVMQ-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H20FNO3/c21-18-8-5-14(6-9-18)7-10-19(23)12-17(20(24)25)11-15-1-3-16(13-22)4-2-15/h1-6,8-9,17,19,23H,7,10-12H2,(H,24,25)/t17-,19+/m1/s1.
What are the key properties of (2R,4S)-2-[(4-cyanophenyl)methyl]-6-(4-fluorophenyl)-4-hydroxyhexanoic acid?
(2R,4S)-2-[(4-cyanophenyl)methyl]-6-(4-fluorophenyl)-4-hydroxyhexanoic acid has a molecular weight of 341.38 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-[(4-cyanophenyl)methyl]-6-(4-fluorophenyl)-4-hydroxyhexanoic acid is sourced from PubChem (CID 160809435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).