2-fluoro-5-[2-hydroxy-4-[3-(2-hydroxypropan-2-yl)phenyl]butyl]-2-methylhexanediamide

C20H31FN2O4 — CID 22452417

IUPAC2-fluoro-5-[2-hydroxy-4-[3-(2-hydroxypropan-2-yl)phenyl]butyl]-2-methylhexanediamide
SMILESCC(F)(CCC(CC(O)CCc1cccc(C(C)(C)O)c1)C(N)=O)C(N)=O
InChIInChI=1S/C20H31FN2O4/c1-19(2,27)15-6-4-5-13(11-15)7-8-16(24)12-14(17(22)25)9-10-20(3,21)18(23)26/h4-6,11,14,16,24,27H,7-10,12H2,1-3H3,(H2,22,25)(H2,23,26)
InChIKeyRRDZPIQRXLZCRU-UHFFFAOYSA-N
MW382.48 g/mol
LogP1.69
Rot. Bonds11

About 2-fluoro-5-[2-hydroxy-4-[3-(2-hydroxypropan-2-yl)phenyl]butyl]-2-methylhexanediamide

2-fluoro-5-[2-hydroxy-4-[3-(2-hydroxypropan-2-yl)phenyl]butyl]-2-methylhexanediamide (PubChem CID 22452417) has the molecular formula C20H31FN2O4 and a molecular weight of 382.48 g/mol. Its IUPAC name is 2-fluoro-5-[2-hydroxy-4-[3-(2-hydroxypropan-2-yl)phenyl]butyl]-2-methylhexanediamide.

Molecular Properties

Compound Name2-fluoro-5-[2-hydroxy-4-[3-(2-hydroxypropan-2-yl)phenyl]butyl]-2-methylhexanediamide
PubChem CID22452417
Molecular FormulaC20H31FN2O4
Molecular Weight382.48 g/mol
Exact Mass382.23
IUPAC Name2-fluoro-5-[2-hydroxy-4-[3-(2-hydroxypropan-2-yl)phenyl]butyl]-2-methylhexanediamide
SMILESCC(F)(CCC(CC(O)CCc1cccc(C(C)(C)O)c1)C(N)=O)C(N)=O
InChIInChI=1S/C20H31FN2O4/c1-19(2,27)15-6-4-5-13(11-15)7-8-16(24)12-14(17(22)25)9-10-20(3,21)18(23)26/h4-6,11,14,16,24,27H,7-10,12H2,1-3H3,(H2,22,25)(H2,23,26)
InChIKeyRRDZPIQRXLZCRU-UHFFFAOYSA-N
XLogP1.69
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

gamma-Hydroxy-gamma-ethyl-gamma-phenylbutyramide
CID 128930
4-Hydroxy-4-(2-methylphenyl)butanamide
CID 82111988
3-Hydroxy-3-[3-(trifluoromethyl)phenyl]pentanamide
CID 24874359
3-Hydroxy-2-methyl-3-phenylpropanamide
CID 15183457
4-Hydroxy-4-phenylbutanamide
CID 11423922
4-Hydroxy-4-(4-methylphenyl)pentanamide
CID 57276196
4-Hydroxy-4-(4-methylphenyl)butanamide
CID 57495771
(2S,3R)-2-fluoro-3-hydroxy-3-phenylpropanamide
CID 12152738
4-(4-Fluorophenyl)-4-hydroxyhexanamide
CID 9991242
(5R)-5-[(2S)-4-(3-fluorophenyl)-2-hydroxybutyl]-2-hydroxy-2-methylhexanediamide
CID 10315202
4-Hydroxy-4-[4-(trifluoromethyl)phenyl]hexanamide
CID 11231178
2-[4-[4-(2,2,2-Trifluoro-1-hydroxyethyl)phenyl]phenyl]propanamide
CID 15941653

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-hydroxy-4-[3-(2-hydroxypropan-2-yl)phenyl]butyl]-2-methylhexanediamide?
The IUPAC name of 2-fluoro-5-[2-hydroxy-4-[3-(2-hydroxypropan-2-yl)phenyl]butyl]-2-methylhexanediamide (CID 22452417) is 2-fluoro-5-[2-hydroxy-4-[3-(2-hydroxypropan-2-yl)phenyl]butyl]-2-methylhexanediamide.
What is the SMILES notation for 2-fluoro-5-[2-hydroxy-4-[3-(2-hydroxypropan-2-yl)phenyl]butyl]-2-methylhexanediamide?
The canonical SMILES for 2-fluoro-5-[2-hydroxy-4-[3-(2-hydroxypropan-2-yl)phenyl]butyl]-2-methylhexanediamide is CC(F)(CCC(CC(O)CCc1cccc(C(C)(C)O)c1)C(N)=O)C(N)=O.
What is the InChIKey of 2-fluoro-5-[2-hydroxy-4-[3-(2-hydroxypropan-2-yl)phenyl]butyl]-2-methylhexanediamide?
The InChIKey is RRDZPIQRXLZCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN2O4/c1-19(2,27)15-6-4-5-13(11-15)7-8-16(24)12-14(17(22)25)9-10-20(3,21)18(23)26/h4-6,11,14,16,24,27H,7-10,12H2,1-3H3,(H2,22,25)(H2,23,26).
What are the key properties of 2-fluoro-5-[2-hydroxy-4-[3-(2-hydroxypropan-2-yl)phenyl]butyl]-2-methylhexanediamide?
2-fluoro-5-[2-hydroxy-4-[3-(2-hydroxypropan-2-yl)phenyl]butyl]-2-methylhexanediamide has a molecular weight of 382.48 g/mol, XLogP of 1.69, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-hydroxy-4-[3-(2-hydroxypropan-2-yl)phenyl]butyl]-2-methylhexanediamide is sourced from PubChem (CID 22452417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).