2-[2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-5-fluorophenyl]acetic acid

C20H19ClF3NO5 — CID 137369911

IUPAC2-[2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-5-fluorophenyl]acetic acid
SMILESO=C(O)Cc1cc(F)ccc1OC[C@]1(O)CCN(c2c(F)cc(Cl)cc2F)C[C@H]1O
InChIInChI=1S/C20H19ClF3NO5/c21-12-7-14(23)19(15(24)8-12)25-4-3-20(29,17(26)9-25)10-30-16-2-1-13(22)5-11(16)6-18(27)28/h1-2,5,7-8,17,26,29H,3-4,6,9-10H2,(H,27,28)/t17-,20-/m1/s1
InChIKeyJAJLVNQREDDIIO-YLJYHZDGSA-N
MW445.82 g/mol
LogP2.77
Rot. Bonds6

About 2-[2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-5-fluorophenyl]acetic acid

2-[2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-5-fluorophenyl]acetic acid (PubChem CID 137369911) has the molecular formula C20H19ClF3NO5 and a molecular weight of 445.82 g/mol. Its IUPAC name is 2-[2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-5-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-5-fluorophenyl]acetic acid
PubChem CID137369911
Molecular FormulaC20H19ClF3NO5
Molecular Weight445.82 g/mol
Exact Mass445.09
IUPAC Name2-[2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-5-fluorophenyl]acetic acid
SMILESO=C(O)Cc1cc(F)ccc1OC[C@]1(O)CCN(c2c(F)cc(Cl)cc2F)C[C@H]1O
InChIInChI=1S/C20H19ClF3NO5/c21-12-7-14(23)19(15(24)8-12)25-4-3-20(29,17(26)9-25)10-30-16-2-1-13(22)5-11(16)6-18(27)28/h1-2,5,7-8,17,26,29H,3-4,6,9-10H2,(H,27,28)/t17-,20-/m1/s1
InChIKeyJAJLVNQREDDIIO-YLJYHZDGSA-N
XLogP2.77
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.82
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-5-fluorophenyl]acetic acid?
The IUPAC name of 2-[2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-5-fluorophenyl]acetic acid (CID 137369911) is 2-[2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-5-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-5-fluorophenyl]acetic acid?
The canonical SMILES for 2-[2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-5-fluorophenyl]acetic acid is O=C(O)Cc1cc(F)ccc1OC[C@]1(O)CCN(c2c(F)cc(Cl)cc2F)C[C@H]1O.
What is the InChIKey of 2-[2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-5-fluorophenyl]acetic acid?
The InChIKey is JAJLVNQREDDIIO-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H19ClF3NO5/c21-12-7-14(23)19(15(24)8-12)25-4-3-20(29,17(26)9-25)10-30-16-2-1-13(22)5-11(16)6-18(27)28/h1-2,5,7-8,17,26,29H,3-4,6,9-10H2,(H,27,28)/t17-,20-/m1/s1.
What are the key properties of 2-[2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-5-fluorophenyl]acetic acid?
2-[2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-5-fluorophenyl]acetic acid has a molecular weight of 445.82 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-5-fluorophenyl]acetic acid is sourced from PubChem (CID 137369911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).