(2R,3R,5R)-5-fluoro-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine

C18H26F2N2O — CID 68653735

IUPAC(2R,3R,5R)-5-fluoro-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine
SMILESN[C@@H]1C[C@@H](F)CO[C@@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C18H26F2N2O/c19-15-5-3-13(4-6-15)8-14-2-1-7-22(10-14)11-18-17(21)9-16(20)12-23-18/h3-6,14,16-18H,1-2,7-12,21H2/t14-,16+,17+,18+/m0/s1
InChIKeyJCMAUHHKZGKDOI-DZOHQFGASA-N
MW324.41 g/mol
LogP2.53
Rot. Bonds4

About (2R,3R,5R)-5-fluoro-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine

(2R,3R,5R)-5-fluoro-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine (PubChem CID 68653735) has the molecular formula C18H26F2N2O and a molecular weight of 324.41 g/mol. Its IUPAC name is (2R,3R,5R)-5-fluoro-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine.

Molecular Properties

Compound Name(2R,3R,5R)-5-fluoro-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine
PubChem CID68653735
Molecular FormulaC18H26F2N2O
Molecular Weight324.41 g/mol
Exact Mass324.20
IUPAC Name(2R,3R,5R)-5-fluoro-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine
SMILESN[C@@H]1C[C@@H](F)CO[C@@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C18H26F2N2O/c19-15-5-3-13(4-6-15)8-14-2-1-7-22(10-14)11-18-17(21)9-16(20)12-23-18/h3-6,14,16-18H,1-2,7-12,21H2/t14-,16+,17+,18+/m0/s1
InChIKeyJCMAUHHKZGKDOI-DZOHQFGASA-N
XLogP2.53
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,3R,5R)-5-fluoro-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine with MolForge

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Related Compounds

trans-(R)-1-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)cyclohexyl)piperidin-3-yl carbamate
CID 53318864
trans-(R)-1-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)cyclohexyl)piperidin-3-ol
CID 53322820
US10233152, Example 124
CID 129279746
Piperidine, 2-(alpha-cyclohexylbenzyl)-3-methoxy-, hydrochloride
CID 209519
4-(4-Fluorobenzyl)-1-oxa-9-azaspiro[5.5]undecane
CID 86820598
4-(3-Fluorobenzyl)-1-oxa-9-azaspiro[5.5]undecane
CID 86820599
2-(4-fluorobenzyl)-4-(tetrahydro-2H-pyran-4-yl)morpholine
CID 45200040
(3S*,4S*)-4-(4-fluorophenyl)-2',2',6',6'-tetramethyl-1,4'-bipiperidin-3-ol
CID 50982659
1-cyclopropyl-1-(4-fluorophenyl)-N-(oxan-2-ylmethyl)methanamine
CID 55014609
4-(4-Piperidinylmethyl)-2-[3-(trifluoromethyl)benzyl]morpholine
CID 56876001
2,6-dimethyl-N-(1-morpholin-4-yl-3-phenylpropan-2-yl)oxan-4-amine
CID 75472080
(4S)-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane
CID 99728057

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R)-5-fluoro-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine?
The IUPAC name of (2R,3R,5R)-5-fluoro-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine (CID 68653735) is (2R,3R,5R)-5-fluoro-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine.
What is the SMILES notation for (2R,3R,5R)-5-fluoro-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine?
The canonical SMILES for (2R,3R,5R)-5-fluoro-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine is N[C@@H]1C[C@@H](F)CO[C@@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1.
What is the InChIKey of (2R,3R,5R)-5-fluoro-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine?
The InChIKey is JCMAUHHKZGKDOI-DZOHQFGASA-N. The full InChI is InChI=1S/C18H26F2N2O/c19-15-5-3-13(4-6-15)8-14-2-1-7-22(10-14)11-18-17(21)9-16(20)12-23-18/h3-6,14,16-18H,1-2,7-12,21H2/t14-,16+,17+,18+/m0/s1.
What are the key properties of (2R,3R,5R)-5-fluoro-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine?
(2R,3R,5R)-5-fluoro-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine has a molecular weight of 324.41 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5R)-5-fluoro-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine is sourced from PubChem (CID 68653735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).