5-chloro-2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-N-methylbenzamide

C20H20Cl2F2N2O4 — CID 130382345

IUPAC5-chloro-2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-N-methylbenzamide
SMILESCNC(=O)c1cc(Cl)ccc1OC[C@]1(O)CCN(c2c(F)cc(Cl)cc2F)C[C@H]1O
InChIInChI=1S/C20H20Cl2F2N2O4/c1-25-19(28)13-6-11(21)2-3-16(13)30-10-20(29)4-5-26(9-17(20)27)18-14(23)7-12(22)8-15(18)24/h2-3,6-8,17,27,29H,4-5,9-10H2,1H3,(H,25,28)/t17-,20-/m1/s1
InChIKeyOQNASWRGSBOJEB-YLJYHZDGSA-N
MW461.29 g/mol
LogP3.01
Rot. Bonds5

About 5-chloro-2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-N-methylbenzamide

5-chloro-2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-N-methylbenzamide (PubChem CID 130382345) has the molecular formula C20H20Cl2F2N2O4 and a molecular weight of 461.29 g/mol. Its IUPAC name is 5-chloro-2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-N-methylbenzamide.

Molecular Properties

Compound Name5-chloro-2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-N-methylbenzamide
PubChem CID130382345
Molecular FormulaC20H20Cl2F2N2O4
Molecular Weight461.29 g/mol
Exact Mass460.08
IUPAC Name5-chloro-2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-N-methylbenzamide
SMILESCNC(=O)c1cc(Cl)ccc1OC[C@]1(O)CCN(c2c(F)cc(Cl)cc2F)C[C@H]1O
InChIInChI=1S/C20H20Cl2F2N2O4/c1-25-19(28)13-6-11(21)2-3-16(13)30-10-20(29)4-5-26(9-17(20)27)18-14(23)7-12(22)8-15(18)24/h2-3,6-8,17,27,29H,4-5,9-10H2,1H3,(H,25,28)/t17-,20-/m1/s1
InChIKeyOQNASWRGSBOJEB-YLJYHZDGSA-N
XLogP3.01
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.29
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-N-methylbenzamide?
The IUPAC name of 5-chloro-2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-N-methylbenzamide (CID 130382345) is 5-chloro-2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-N-methylbenzamide.
What is the SMILES notation for 5-chloro-2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-N-methylbenzamide?
The canonical SMILES for 5-chloro-2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-N-methylbenzamide is CNC(=O)c1cc(Cl)ccc1OC[C@]1(O)CCN(c2c(F)cc(Cl)cc2F)C[C@H]1O.
What is the InChIKey of 5-chloro-2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-N-methylbenzamide?
The InChIKey is OQNASWRGSBOJEB-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H20Cl2F2N2O4/c1-25-19(28)13-6-11(21)2-3-16(13)30-10-20(29)4-5-26(9-17(20)27)18-14(23)7-12(22)8-15(18)24/h2-3,6-8,17,27,29H,4-5,9-10H2,1H3,(H,25,28)/t17-,20-/m1/s1.
What are the key properties of 5-chloro-2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-N-methylbenzamide?
5-chloro-2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-N-methylbenzamide has a molecular weight of 461.29 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-N-methylbenzamide is sourced from PubChem (CID 130382345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).