(3R,4S)-4-[4-(4-chloro-2-fluorophenyl)phenoxy]-1-pyridin-3-ylpentan-3-ol

C22H21ClFNO2 — CID 57322722

IUPAC(3R,4S)-4-[4-(4-chloro-2-fluorophenyl)phenoxy]-1-pyridin-3-ylpentan-3-ol
SMILESC[C@H](Oc1ccc(-c2ccc(Cl)cc2F)cc1)[C@H](O)CCc1cccnc1
InChIInChI=1S/C22H21ClFNO2/c1-15(22(26)11-4-16-3-2-12-25-14-16)27-19-8-5-17(6-9-19)20-10-7-18(23)13-21(20)24/h2-3,5-10,12-15,22,26H,4,11H2,1H3/t15-,22+/m0/s1
InChIKeyPYANXKKQTIRRIV-OYHNWAKOSA-N
MW385.87 g/mol
LogP5.30
Rot. Bonds7

About (3R,4S)-4-[4-(4-chloro-2-fluorophenyl)phenoxy]-1-pyridin-3-ylpentan-3-ol

(3R,4S)-4-[4-(4-chloro-2-fluorophenyl)phenoxy]-1-pyridin-3-ylpentan-3-ol (PubChem CID 57322722) has the molecular formula C22H21ClFNO2 and a molecular weight of 385.87 g/mol. Its IUPAC name is (3R,4S)-4-[4-(4-chloro-2-fluorophenyl)phenoxy]-1-pyridin-3-ylpentan-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-[4-(4-chloro-2-fluorophenyl)phenoxy]-1-pyridin-3-ylpentan-3-ol
PubChem CID57322722
Molecular FormulaC22H21ClFNO2
Molecular Weight385.87 g/mol
Exact Mass385.12
IUPAC Name(3R,4S)-4-[4-(4-chloro-2-fluorophenyl)phenoxy]-1-pyridin-3-ylpentan-3-ol
SMILESC[C@H](Oc1ccc(-c2ccc(Cl)cc2F)cc1)[C@H](O)CCc1cccnc1
InChIInChI=1S/C22H21ClFNO2/c1-15(22(26)11-4-16-3-2-12-25-14-16)27-19-8-5-17(6-9-19)20-10-7-18(23)13-21(20)24/h2-3,5-10,12-15,22,26H,4,11H2,1H3/t15-,22+/m0/s1
InChIKeyPYANXKKQTIRRIV-OYHNWAKOSA-N
XLogP5.30
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.87
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-(4-chloro-2-fluorophenyl)phenoxy]-1-pyridin-3-ylpentan-3-ol?
The IUPAC name of (3R,4S)-4-[4-(4-chloro-2-fluorophenyl)phenoxy]-1-pyridin-3-ylpentan-3-ol (CID 57322722) is (3R,4S)-4-[4-(4-chloro-2-fluorophenyl)phenoxy]-1-pyridin-3-ylpentan-3-ol.
What is the SMILES notation for (3R,4S)-4-[4-(4-chloro-2-fluorophenyl)phenoxy]-1-pyridin-3-ylpentan-3-ol?
The canonical SMILES for (3R,4S)-4-[4-(4-chloro-2-fluorophenyl)phenoxy]-1-pyridin-3-ylpentan-3-ol is C[C@H](Oc1ccc(-c2ccc(Cl)cc2F)cc1)[C@H](O)CCc1cccnc1.
What is the InChIKey of (3R,4S)-4-[4-(4-chloro-2-fluorophenyl)phenoxy]-1-pyridin-3-ylpentan-3-ol?
The InChIKey is PYANXKKQTIRRIV-OYHNWAKOSA-N. The full InChI is InChI=1S/C22H21ClFNO2/c1-15(22(26)11-4-16-3-2-12-25-14-16)27-19-8-5-17(6-9-19)20-10-7-18(23)13-21(20)24/h2-3,5-10,12-15,22,26H,4,11H2,1H3/t15-,22+/m0/s1.
What are the key properties of (3R,4S)-4-[4-(4-chloro-2-fluorophenyl)phenoxy]-1-pyridin-3-ylpentan-3-ol?
(3R,4S)-4-[4-(4-chloro-2-fluorophenyl)phenoxy]-1-pyridin-3-ylpentan-3-ol has a molecular weight of 385.87 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[4-(4-chloro-2-fluorophenyl)phenoxy]-1-pyridin-3-ylpentan-3-ol is sourced from PubChem (CID 57322722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).