(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-4-[[4-chloro-3-(hydroxymethyl)phenoxy]methyl]piperidine-3,4-diol

C19H19Cl2F2NO4 — CID 137370276

IUPAC(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-4-[[4-chloro-3-(hydroxymethyl)phenoxy]methyl]piperidine-3,4-diol
SMILESOCc1cc(OC[C@]2(O)CCN(c3c(F)cc(Cl)cc3F)C[C@H]2O)ccc1Cl
InChIInChI=1S/C19H19Cl2F2NO4/c20-12-6-15(22)18(16(23)7-12)24-4-3-19(27,17(26)8-24)10-28-13-1-2-14(21)11(5-13)9-25/h1-2,5-7,17,25-27H,3-4,8-10H2/t17-,19-/m1/s1
InChIKeyUTBHUGPNZJBIMV-IEBWSBKVSA-N
MW434.27 g/mol
LogP3.14
Rot. Bonds5

About (3R,4R)-1-(4-chloro-2,6-difluorophenyl)-4-[[4-chloro-3-(hydroxymethyl)phenoxy]methyl]piperidine-3,4-diol

(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-4-[[4-chloro-3-(hydroxymethyl)phenoxy]methyl]piperidine-3,4-diol (PubChem CID 137370276) has the molecular formula C19H19Cl2F2NO4 and a molecular weight of 434.27 g/mol. Its IUPAC name is (3R,4R)-1-(4-chloro-2,6-difluorophenyl)-4-[[4-chloro-3-(hydroxymethyl)phenoxy]methyl]piperidine-3,4-diol.

Molecular Properties

Compound Name(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-4-[[4-chloro-3-(hydroxymethyl)phenoxy]methyl]piperidine-3,4-diol
PubChem CID137370276
Molecular FormulaC19H19Cl2F2NO4
Molecular Weight434.27 g/mol
Exact Mass433.07
IUPAC Name(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-4-[[4-chloro-3-(hydroxymethyl)phenoxy]methyl]piperidine-3,4-diol
SMILESOCc1cc(OC[C@]2(O)CCN(c3c(F)cc(Cl)cc3F)C[C@H]2O)ccc1Cl
InChIInChI=1S/C19H19Cl2F2NO4/c20-12-6-15(22)18(16(23)7-12)24-4-3-19(27,17(26)8-24)10-28-13-1-2-14(21)11(5-13)9-25/h1-2,5-7,17,25-27H,3-4,8-10H2/t17-,19-/m1/s1
InChIKeyUTBHUGPNZJBIMV-IEBWSBKVSA-N
XLogP3.14
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.27
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-5-fluorophenyl]acetic acid
CID 137369911
(3R,4R)-4-[(2-amino-4-chloro-1,3-benzothiazol-7-yl)oxymethyl]-1-(4-chloro-2,6-difluorophenyl)piperidine-3,4-diol
CID 137370044
5-[[1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118904827
5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118904023
5-[[(3R,4R)-1-(2,4-dichloro-6-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 118904605
8-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-4H-1,4-benzothiazin-3-one
CID 137382909
8-bromo-5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118904960
5-[[(3R,4R)-1-(4-bromo-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-chloro-3,4-dihydro-1H-quinolin-2-one
CID 118904261
8-chloro-5-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118904412
(3R,4R)-1-(4-chloro-2-fluorophenyl)-4-[(8-chloro-2-hydroxy-2,4-dihydro-1H-3,1-benzoxazin-5-yl)oxymethyl]piperidine-3,4-diol
CID 137473327
4-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3-methyl-1H-benzimidazol-2-one
CID 137473671
5-[[(3R,4S)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 118904965

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(4-chloro-2,6-difluorophenyl)-4-[[4-chloro-3-(hydroxymethyl)phenoxy]methyl]piperidine-3,4-diol?
The IUPAC name of (3R,4R)-1-(4-chloro-2,6-difluorophenyl)-4-[[4-chloro-3-(hydroxymethyl)phenoxy]methyl]piperidine-3,4-diol (CID 137370276) is (3R,4R)-1-(4-chloro-2,6-difluorophenyl)-4-[[4-chloro-3-(hydroxymethyl)phenoxy]methyl]piperidine-3,4-diol.
What is the SMILES notation for (3R,4R)-1-(4-chloro-2,6-difluorophenyl)-4-[[4-chloro-3-(hydroxymethyl)phenoxy]methyl]piperidine-3,4-diol?
The canonical SMILES for (3R,4R)-1-(4-chloro-2,6-difluorophenyl)-4-[[4-chloro-3-(hydroxymethyl)phenoxy]methyl]piperidine-3,4-diol is OCc1cc(OC[C@]2(O)CCN(c3c(F)cc(Cl)cc3F)C[C@H]2O)ccc1Cl.
What is the InChIKey of (3R,4R)-1-(4-chloro-2,6-difluorophenyl)-4-[[4-chloro-3-(hydroxymethyl)phenoxy]methyl]piperidine-3,4-diol?
The InChIKey is UTBHUGPNZJBIMV-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H19Cl2F2NO4/c20-12-6-15(22)18(16(23)7-12)24-4-3-19(27,17(26)8-24)10-28-13-1-2-14(21)11(5-13)9-25/h1-2,5-7,17,25-27H,3-4,8-10H2/t17-,19-/m1/s1.
What are the key properties of (3R,4R)-1-(4-chloro-2,6-difluorophenyl)-4-[[4-chloro-3-(hydroxymethyl)phenoxy]methyl]piperidine-3,4-diol?
(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-4-[[4-chloro-3-(hydroxymethyl)phenoxy]methyl]piperidine-3,4-diol has a molecular weight of 434.27 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(4-chloro-2,6-difluorophenyl)-4-[[4-chloro-3-(hydroxymethyl)phenoxy]methyl]piperidine-3,4-diol is sourced from PubChem (CID 137370276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).