(2R,4S,5S)-5-amino-2-(3-fluoro-3-methylbutyl)-6-(4-fluorophenyl)-4-hydroxy-N-methylhexanamide

C18H28F2N2O2 — CID 68897112

IUPAC(2R,4S,5S)-5-amino-2-(3-fluoro-3-methylbutyl)-6-(4-fluorophenyl)-4-hydroxy-N-methylhexanamide
SMILESCNC(=O)[C@H](CCC(C)(C)F)C[C@H](O)[C@@H](N)Cc1ccc(F)cc1
InChIInChI=1S/C18H28F2N2O2/c1-18(2,20)9-8-13(17(24)22-3)11-16(23)15(21)10-12-4-6-14(19)7-5-12/h4-7,13,15-16,23H,8-11,21H2,1-3H3,(H,22,24)/t13-,15+,16+/m1/s1
InChIKeyDGHSBISYOLEASQ-KBMXLJTQSA-N
MW342.43 g/mol
LogP2.34
Rot. Bonds9

About (2R,4S,5S)-5-amino-2-(3-fluoro-3-methylbutyl)-6-(4-fluorophenyl)-4-hydroxy-N-methylhexanamide

(2R,4S,5S)-5-amino-2-(3-fluoro-3-methylbutyl)-6-(4-fluorophenyl)-4-hydroxy-N-methylhexanamide (PubChem CID 68897112) has the molecular formula C18H28F2N2O2 and a molecular weight of 342.43 g/mol. Its IUPAC name is (2R,4S,5S)-5-amino-2-(3-fluoro-3-methylbutyl)-6-(4-fluorophenyl)-4-hydroxy-N-methylhexanamide.

Molecular Properties

Compound Name(2R,4S,5S)-5-amino-2-(3-fluoro-3-methylbutyl)-6-(4-fluorophenyl)-4-hydroxy-N-methylhexanamide
PubChem CID68897112
Molecular FormulaC18H28F2N2O2
Molecular Weight342.43 g/mol
Exact Mass342.21
IUPAC Name(2R,4S,5S)-5-amino-2-(3-fluoro-3-methylbutyl)-6-(4-fluorophenyl)-4-hydroxy-N-methylhexanamide
SMILESCNC(=O)[C@H](CCC(C)(C)F)C[C@H](O)[C@@H](N)Cc1ccc(F)cc1
InChIInChI=1S/C18H28F2N2O2/c1-18(2,20)9-8-13(17(24)22-3)11-16(23)15(21)10-12-4-6-14(19)7-5-12/h4-7,13,15-16,23H,8-11,21H2,1-3H3,(H,22,24)/t13-,15+,16+/m1/s1
InChIKeyDGHSBISYOLEASQ-KBMXLJTQSA-N
XLogP2.34
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-amino-2-(3-fluoro-3-methylbutyl)-6-(4-fluorophenyl)-4-hydroxy-N-methylhexanamide?
The IUPAC name of (2R,4S,5S)-5-amino-2-(3-fluoro-3-methylbutyl)-6-(4-fluorophenyl)-4-hydroxy-N-methylhexanamide (CID 68897112) is (2R,4S,5S)-5-amino-2-(3-fluoro-3-methylbutyl)-6-(4-fluorophenyl)-4-hydroxy-N-methylhexanamide.
What is the SMILES notation for (2R,4S,5S)-5-amino-2-(3-fluoro-3-methylbutyl)-6-(4-fluorophenyl)-4-hydroxy-N-methylhexanamide?
The canonical SMILES for (2R,4S,5S)-5-amino-2-(3-fluoro-3-methylbutyl)-6-(4-fluorophenyl)-4-hydroxy-N-methylhexanamide is CNC(=O)[C@H](CCC(C)(C)F)C[C@H](O)[C@@H](N)Cc1ccc(F)cc1.
What is the InChIKey of (2R,4S,5S)-5-amino-2-(3-fluoro-3-methylbutyl)-6-(4-fluorophenyl)-4-hydroxy-N-methylhexanamide?
The InChIKey is DGHSBISYOLEASQ-KBMXLJTQSA-N. The full InChI is InChI=1S/C18H28F2N2O2/c1-18(2,20)9-8-13(17(24)22-3)11-16(23)15(21)10-12-4-6-14(19)7-5-12/h4-7,13,15-16,23H,8-11,21H2,1-3H3,(H,22,24)/t13-,15+,16+/m1/s1.
What are the key properties of (2R,4S,5S)-5-amino-2-(3-fluoro-3-methylbutyl)-6-(4-fluorophenyl)-4-hydroxy-N-methylhexanamide?
(2R,4S,5S)-5-amino-2-(3-fluoro-3-methylbutyl)-6-(4-fluorophenyl)-4-hydroxy-N-methylhexanamide has a molecular weight of 342.43 g/mol, XLogP of 2.34, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-amino-2-(3-fluoro-3-methylbutyl)-6-(4-fluorophenyl)-4-hydroxy-N-methylhexanamide is sourced from PubChem (CID 68897112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).