(2S,3R,4S)-4-amino-5-cyclohexyl-1-(3,3,3-trifluoropropylamino)pentane-2,3-diol

C14H27F3N2O2 — CID 154299915

IUPAC(2S,3R,4S)-4-amino-5-cyclohexyl-1-(3,3,3-trifluoropropylamino)pentane-2,3-diol
SMILESN[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CNCCC(F)(F)F
InChIInChI=1S/C14H27F3N2O2/c15-14(16,17)6-7-19-9-12(20)13(21)11(18)8-10-4-2-1-3-5-10/h10-13,19-21H,1-9,18H2/t11-,12-,13+/m0/s1
InChIKeyLNKNHOCOMPPFKC-RWMBFGLXSA-N
MW312.38 g/mol
LogP1.55
Rot. Bonds8

About (2S,3R,4S)-4-amino-5-cyclohexyl-1-(3,3,3-trifluoropropylamino)pentane-2,3-diol

(2S,3R,4S)-4-amino-5-cyclohexyl-1-(3,3,3-trifluoropropylamino)pentane-2,3-diol (PubChem CID 154299915) has the molecular formula C14H27F3N2O2 and a molecular weight of 312.38 g/mol. Its IUPAC name is (2S,3R,4S)-4-amino-5-cyclohexyl-1-(3,3,3-trifluoropropylamino)pentane-2,3-diol.

Molecular Properties

Compound Name(2S,3R,4S)-4-amino-5-cyclohexyl-1-(3,3,3-trifluoropropylamino)pentane-2,3-diol
PubChem CID154299915
Molecular FormulaC14H27F3N2O2
Molecular Weight312.38 g/mol
Exact Mass312.20
IUPAC Name(2S,3R,4S)-4-amino-5-cyclohexyl-1-(3,3,3-trifluoropropylamino)pentane-2,3-diol
SMILESN[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CNCCC(F)(F)F
InChIInChI=1S/C14H27F3N2O2/c15-14(16,17)6-7-19-9-12(20)13(21)11(18)8-10-4-2-1-3-5-10/h10-13,19-21H,1-9,18H2/t11-,12-,13+/m0/s1
InChIKeyLNKNHOCOMPPFKC-RWMBFGLXSA-N
XLogP1.55
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-amino-5-cyclohexyl-1-(3,3,3-trifluoropropylamino)pentane-2,3-diol?
The IUPAC name of (2S,3R,4S)-4-amino-5-cyclohexyl-1-(3,3,3-trifluoropropylamino)pentane-2,3-diol (CID 154299915) is (2S,3R,4S)-4-amino-5-cyclohexyl-1-(3,3,3-trifluoropropylamino)pentane-2,3-diol.
What is the SMILES notation for (2S,3R,4S)-4-amino-5-cyclohexyl-1-(3,3,3-trifluoropropylamino)pentane-2,3-diol?
The canonical SMILES for (2S,3R,4S)-4-amino-5-cyclohexyl-1-(3,3,3-trifluoropropylamino)pentane-2,3-diol is N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CNCCC(F)(F)F.
What is the InChIKey of (2S,3R,4S)-4-amino-5-cyclohexyl-1-(3,3,3-trifluoropropylamino)pentane-2,3-diol?
The InChIKey is LNKNHOCOMPPFKC-RWMBFGLXSA-N. The full InChI is InChI=1S/C14H27F3N2O2/c15-14(16,17)6-7-19-9-12(20)13(21)11(18)8-10-4-2-1-3-5-10/h10-13,19-21H,1-9,18H2/t11-,12-,13+/m0/s1.
What are the key properties of (2S,3R,4S)-4-amino-5-cyclohexyl-1-(3,3,3-trifluoropropylamino)pentane-2,3-diol?
(2S,3R,4S)-4-amino-5-cyclohexyl-1-(3,3,3-trifluoropropylamino)pentane-2,3-diol has a molecular weight of 312.38 g/mol, XLogP of 1.55, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-amino-5-cyclohexyl-1-(3,3,3-trifluoropropylamino)pentane-2,3-diol is sourced from PubChem (CID 154299915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).