(2R,4S,5S)-5-amino-2-(3-fluoro-3-methylbutyl)-4-hydroxy-6-phenyl-1-piperidin-1-ylhexan-1-one

C22H35FN2O2 — CID 68898094

IUPAC(2R,4S,5S)-5-amino-2-(3-fluoro-3-methylbutyl)-4-hydroxy-6-phenyl-1-piperidin-1-ylhexan-1-one
SMILESCC(C)(F)CC[C@H](C[C@H](O)[C@@H](N)Cc1ccccc1)C(=O)N1CCCCC1
InChIInChI=1S/C22H35FN2O2/c1-22(2,23)12-11-18(21(27)25-13-7-4-8-14-25)16-20(26)19(24)15-17-9-5-3-6-10-17/h3,5-6,9-10,18-20,26H,4,7-8,11-16,24H2,1-2H3/t18-,19+,20+/m1/s1
InChIKeyUILVZUSRKPEQGZ-AABGKKOBSA-N
MW378.53 g/mol
LogP3.46
Rot. Bonds9

About (2R,4S,5S)-5-amino-2-(3-fluoro-3-methylbutyl)-4-hydroxy-6-phenyl-1-piperidin-1-ylhexan-1-one

(2R,4S,5S)-5-amino-2-(3-fluoro-3-methylbutyl)-4-hydroxy-6-phenyl-1-piperidin-1-ylhexan-1-one (PubChem CID 68898094) has the molecular formula C22H35FN2O2 and a molecular weight of 378.53 g/mol. Its IUPAC name is (2R,4S,5S)-5-amino-2-(3-fluoro-3-methylbutyl)-4-hydroxy-6-phenyl-1-piperidin-1-ylhexan-1-one.

Molecular Properties

Compound Name(2R,4S,5S)-5-amino-2-(3-fluoro-3-methylbutyl)-4-hydroxy-6-phenyl-1-piperidin-1-ylhexan-1-one
PubChem CID68898094
Molecular FormulaC22H35FN2O2
Molecular Weight378.53 g/mol
Exact Mass378.27
IUPAC Name(2R,4S,5S)-5-amino-2-(3-fluoro-3-methylbutyl)-4-hydroxy-6-phenyl-1-piperidin-1-ylhexan-1-one
SMILESCC(C)(F)CC[C@H](C[C@H](O)[C@@H](N)Cc1ccccc1)C(=O)N1CCCCC1
InChIInChI=1S/C22H35FN2O2/c1-22(2,23)12-11-18(21(27)25-13-7-4-8-14-25)16-20(26)19(24)15-17-9-5-3-6-10-17/h3,5-6,9-10,18-20,26H,4,7-8,11-16,24H2,1-2H3/t18-,19+,20+/m1/s1
InChIKeyUILVZUSRKPEQGZ-AABGKKOBSA-N
XLogP3.46
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 53.46
H-Bond Donors ≤ 52
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)-4-hydroxy-6-phenyl-1-piperidin-1-ylhexan-1-one?
The IUPAC name of (2R,4S,5S)-5-amino-2-(3-fluoro-3-methylbutyl)-4-hydroxy-6-phenyl-1-piperidin-1-ylhexan-1-one (CID 68898094) is (2R,4S,5S)-5-amino-2-(3-fluoro-3-methylbutyl)-4-hydroxy-6-phenyl-1-piperidin-1-ylhexan-1-one.
What is the SMILES notation for (2R,4S,5S)-5-amino-2-(3-fluoro-3-methylbutyl)-4-hydroxy-6-phenyl-1-piperidin-1-ylhexan-1-one?
The canonical SMILES for (2R,4S,5S)-5-amino-2-(3-fluoro-3-methylbutyl)-4-hydroxy-6-phenyl-1-piperidin-1-ylhexan-1-one is CC(C)(F)CC[C@H](C[C@H](O)[C@@H](N)Cc1ccccc1)C(=O)N1CCCCC1.
What is the InChIKey of (2R,4S,5S)-5-amino-2-(3-fluoro-3-methylbutyl)-4-hydroxy-6-phenyl-1-piperidin-1-ylhexan-1-one?
The InChIKey is UILVZUSRKPEQGZ-AABGKKOBSA-N. The full InChI is InChI=1S/C22H35FN2O2/c1-22(2,23)12-11-18(21(27)25-13-7-4-8-14-25)16-20(26)19(24)15-17-9-5-3-6-10-17/h3,5-6,9-10,18-20,26H,4,7-8,11-16,24H2,1-2H3/t18-,19+,20+/m1/s1.
What are the key properties of (2R,4S,5S)-5-amino-2-(3-fluoro-3-methylbutyl)-4-hydroxy-6-phenyl-1-piperidin-1-ylhexan-1-one?
(2R,4S,5S)-5-amino-2-(3-fluoro-3-methylbutyl)-4-hydroxy-6-phenyl-1-piperidin-1-ylhexan-1-one has a molecular weight of 378.53 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 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)-4-hydroxy-6-phenyl-1-piperidin-1-ylhexan-1-one is sourced from PubChem (CID 68898094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).