(1S,2S)-2-amino-1-(1-benzhydrylpiperidin-2-yl)-3-(3,5-difluorophenyl)propan-1-ol

C27H30F2N2O — CID 69194236

IUPAC(1S,2S)-2-amino-1-(1-benzhydrylpiperidin-2-yl)-3-(3,5-difluorophenyl)propan-1-ol
SMILESN[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C1CCCCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30F2N2O/c28-22-15-19(16-23(29)18-22)17-24(30)27(32)25-13-7-8-14-31(25)26(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-6,9-12,15-16,18,24-27,32H,7-8,13-14,17,30H2/t24-,25?,27-/m0/s1
InChIKeyNRCLAZFNENBDKV-OYLCDDCGSA-N
MW436.55 g/mol
LogP4.84
Rot. Bonds7

About (1S,2S)-2-amino-1-(1-benzhydrylpiperidin-2-yl)-3-(3,5-difluorophenyl)propan-1-ol

(1S,2S)-2-amino-1-(1-benzhydrylpiperidin-2-yl)-3-(3,5-difluorophenyl)propan-1-ol (PubChem CID 69194236) has the molecular formula C27H30F2N2O and a molecular weight of 436.55 g/mol. Its IUPAC name is (1S,2S)-2-amino-1-(1-benzhydrylpiperidin-2-yl)-3-(3,5-difluorophenyl)propan-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-amino-1-(1-benzhydrylpiperidin-2-yl)-3-(3,5-difluorophenyl)propan-1-ol
PubChem CID69194236
Molecular FormulaC27H30F2N2O
Molecular Weight436.55 g/mol
Exact Mass436.23
IUPAC Name(1S,2S)-2-amino-1-(1-benzhydrylpiperidin-2-yl)-3-(3,5-difluorophenyl)propan-1-ol
SMILESN[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C1CCCCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30F2N2O/c28-22-15-19(16-23(29)18-22)17-24(30)27(32)25-13-7-8-14-31(25)26(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-6,9-12,15-16,18,24-27,32H,7-8,13-14,17,30H2/t24-,25?,27-/m0/s1
InChIKeyNRCLAZFNENBDKV-OYLCDDCGSA-N
XLogP4.84
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2S)-2-amino-1-(1-benzhydrylpiperidin-2-yl)-3-(3,5-difluorophenyl)propan-1-ol with MolForge

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Related Compounds

3-[(2S)-2-amino-3-(3-benzyl-5-fluorophenyl)-1-hydroxypropyl]-1-benzylpiperidin-2-one
CID 58096271
tert-butyl (2S)-2-[(1S,2R)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 142698275
(3S)-3-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-1-benzyl-4-(2-cyclopentylacetyl)piperazin-2-one
CID 70920741
1-(1-benzhydrylpiperidin-2-yl)cyclopropan-1-ol
CID 11771239
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1R)-1-phenylpropyl]amino]butan-2-ol
CID 68608905
(3R)-3-amino-4-phenyl-1-pyrrolidin-1-ylbutan-2-ol
CID 143402490
1-[1-[1-(4-fluorophenyl)propan-2-yl]piperidin-2-yl]ethanamine
CID 114832292
(1-benzylpiperidin-2-yl)-phenylmethanol
CID 14816704
1-[(3-fluoro-4-methoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 4202858
1-[(3-fluorophenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4539396
1-[(4-fluorophenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3995411
methyl (2S)-2-[(2S)-1-[(1R)-1-phenylethyl]piperidin-2-yl]propanoate
CID 50901624

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-amino-1-(1-benzhydrylpiperidin-2-yl)-3-(3,5-difluorophenyl)propan-1-ol?
The IUPAC name of (1S,2S)-2-amino-1-(1-benzhydrylpiperidin-2-yl)-3-(3,5-difluorophenyl)propan-1-ol (CID 69194236) is (1S,2S)-2-amino-1-(1-benzhydrylpiperidin-2-yl)-3-(3,5-difluorophenyl)propan-1-ol.
What is the SMILES notation for (1S,2S)-2-amino-1-(1-benzhydrylpiperidin-2-yl)-3-(3,5-difluorophenyl)propan-1-ol?
The canonical SMILES for (1S,2S)-2-amino-1-(1-benzhydrylpiperidin-2-yl)-3-(3,5-difluorophenyl)propan-1-ol is N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C1CCCCN1C(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S,2S)-2-amino-1-(1-benzhydrylpiperidin-2-yl)-3-(3,5-difluorophenyl)propan-1-ol?
The InChIKey is NRCLAZFNENBDKV-OYLCDDCGSA-N. The full InChI is InChI=1S/C27H30F2N2O/c28-22-15-19(16-23(29)18-22)17-24(30)27(32)25-13-7-8-14-31(25)26(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-6,9-12,15-16,18,24-27,32H,7-8,13-14,17,30H2/t24-,25?,27-/m0/s1.
What are the key properties of (1S,2S)-2-amino-1-(1-benzhydrylpiperidin-2-yl)-3-(3,5-difluorophenyl)propan-1-ol?
(1S,2S)-2-amino-1-(1-benzhydrylpiperidin-2-yl)-3-(3,5-difluorophenyl)propan-1-ol has a molecular weight of 436.55 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-amino-1-(1-benzhydrylpiperidin-2-yl)-3-(3,5-difluorophenyl)propan-1-ol is sourced from PubChem (CID 69194236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).