5-amino-2-(4,4-difluorocyclohexyl)-4-hydroxy-6-[3-(2-hydroxypropan-2-yl)phenyl]hexanamide

C21H32F2N2O3 — CID 68900664

IUPAC5-amino-2-(4,4-difluorocyclohexyl)-4-hydroxy-6-[3-(2-hydroxypropan-2-yl)phenyl]hexanamide
SMILESCC(C)(O)c1cccc(CC(N)C(O)CC(C(N)=O)C2CCC(F)(F)CC2)c1
InChIInChI=1S/C21H32F2N2O3/c1-20(2,28)15-5-3-4-13(10-15)11-17(24)18(26)12-16(19(25)27)14-6-8-21(22,23)9-7-14/h3-5,10,14,16-18,26,28H,6-9,11-12,24H2,1-2H3,(H2,25,27)
InChIKeyHEDDMTJDUUTDSP-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.46
Rot. Bonds8

About 5-amino-2-(4,4-difluorocyclohexyl)-4-hydroxy-6-[3-(2-hydroxypropan-2-yl)phenyl]hexanamide

5-amino-2-(4,4-difluorocyclohexyl)-4-hydroxy-6-[3-(2-hydroxypropan-2-yl)phenyl]hexanamide (PubChem CID 68900664) has the molecular formula C21H32F2N2O3 and a molecular weight of 398.49 g/mol. Its IUPAC name is 5-amino-2-(4,4-difluorocyclohexyl)-4-hydroxy-6-[3-(2-hydroxypropan-2-yl)phenyl]hexanamide.

Molecular Properties

Compound Name5-amino-2-(4,4-difluorocyclohexyl)-4-hydroxy-6-[3-(2-hydroxypropan-2-yl)phenyl]hexanamide
PubChem CID68900664
Molecular FormulaC21H32F2N2O3
Molecular Weight398.49 g/mol
Exact Mass398.24
IUPAC Name5-amino-2-(4,4-difluorocyclohexyl)-4-hydroxy-6-[3-(2-hydroxypropan-2-yl)phenyl]hexanamide
SMILESCC(C)(O)c1cccc(CC(N)C(O)CC(C(N)=O)C2CCC(F)(F)CC2)c1
InChIInChI=1S/C21H32F2N2O3/c1-20(2,28)15-5-3-4-13(10-15)11-17(24)18(26)12-16(19(25)27)14-6-8-21(22,23)9-7-14/h3-5,10,14,16-18,26,28H,6-9,11-12,24H2,1-2H3,(H2,25,27)
InChIKeyHEDDMTJDUUTDSP-UHFFFAOYSA-N
XLogP2.46
TPSA109.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4,4-difluorocyclohexyl)-4-hydroxy-6-[3-(2-hydroxypropan-2-yl)phenyl]hexanamide?
The IUPAC name of 5-amino-2-(4,4-difluorocyclohexyl)-4-hydroxy-6-[3-(2-hydroxypropan-2-yl)phenyl]hexanamide (CID 68900664) is 5-amino-2-(4,4-difluorocyclohexyl)-4-hydroxy-6-[3-(2-hydroxypropan-2-yl)phenyl]hexanamide.
What is the SMILES notation for 5-amino-2-(4,4-difluorocyclohexyl)-4-hydroxy-6-[3-(2-hydroxypropan-2-yl)phenyl]hexanamide?
The canonical SMILES for 5-amino-2-(4,4-difluorocyclohexyl)-4-hydroxy-6-[3-(2-hydroxypropan-2-yl)phenyl]hexanamide is CC(C)(O)c1cccc(CC(N)C(O)CC(C(N)=O)C2CCC(F)(F)CC2)c1.
What is the InChIKey of 5-amino-2-(4,4-difluorocyclohexyl)-4-hydroxy-6-[3-(2-hydroxypropan-2-yl)phenyl]hexanamide?
The InChIKey is HEDDMTJDUUTDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2N2O3/c1-20(2,28)15-5-3-4-13(10-15)11-17(24)18(26)12-16(19(25)27)14-6-8-21(22,23)9-7-14/h3-5,10,14,16-18,26,28H,6-9,11-12,24H2,1-2H3,(H2,25,27).
What are the key properties of 5-amino-2-(4,4-difluorocyclohexyl)-4-hydroxy-6-[3-(2-hydroxypropan-2-yl)phenyl]hexanamide?
5-amino-2-(4,4-difluorocyclohexyl)-4-hydroxy-6-[3-(2-hydroxypropan-2-yl)phenyl]hexanamide has a molecular weight of 398.49 g/mol, XLogP of 2.46, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4,4-difluorocyclohexyl)-4-hydroxy-6-[3-(2-hydroxypropan-2-yl)phenyl]hexanamide is sourced from PubChem (CID 68900664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).