(2S,3R,4S)-4-amino-5-cyclohexyl-1-[methyl(2,2,2-trifluoroethyl)amino]pentane-2,3-diol

C14H27F3N2O2 — CID 57282119

IUPAC(2S,3R,4S)-4-amino-5-cyclohexyl-1-[methyl(2,2,2-trifluoroethyl)amino]pentane-2,3-diol
SMILESCN(C[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1)CC(F)(F)F
InChIInChI=1S/C14H27F3N2O2/c1-19(9-14(15,16)17)8-12(20)13(21)11(18)7-10-5-3-2-4-6-10/h10-13,20-21H,2-9,18H2,1H3/t11-,12-,13+/m0/s1
InChIKeyAUDTZGJFDDCILK-RWMBFGLXSA-N
MW312.38 g/mol
LogP1.50
Rot. Bonds7

About (2S,3R,4S)-4-amino-5-cyclohexyl-1-[methyl(2,2,2-trifluoroethyl)amino]pentane-2,3-diol

(2S,3R,4S)-4-amino-5-cyclohexyl-1-[methyl(2,2,2-trifluoroethyl)amino]pentane-2,3-diol (PubChem CID 57282119) 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-[methyl(2,2,2-trifluoroethyl)amino]pentane-2,3-diol.

Molecular Properties

Compound Name(2S,3R,4S)-4-amino-5-cyclohexyl-1-[methyl(2,2,2-trifluoroethyl)amino]pentane-2,3-diol
PubChem CID57282119
Molecular FormulaC14H27F3N2O2
Molecular Weight312.38 g/mol
Exact Mass312.20
IUPAC Name(2S,3R,4S)-4-amino-5-cyclohexyl-1-[methyl(2,2,2-trifluoroethyl)amino]pentane-2,3-diol
SMILESCN(C[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1)CC(F)(F)F
InChIInChI=1S/C14H27F3N2O2/c1-19(9-14(15,16)17)8-12(20)13(21)11(18)7-10-5-3-2-4-6-10/h10-13,20-21H,2-9,18H2,1H3/t11-,12-,13+/m0/s1
InChIKeyAUDTZGJFDDCILK-RWMBFGLXSA-N
XLogP1.50
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-amino-5-cyclohexyl-1-[methyl(2,2,2-trifluoroethyl)amino]pentane-2,3-diol?
The IUPAC name of (2S,3R,4S)-4-amino-5-cyclohexyl-1-[methyl(2,2,2-trifluoroethyl)amino]pentane-2,3-diol (CID 57282119) is (2S,3R,4S)-4-amino-5-cyclohexyl-1-[methyl(2,2,2-trifluoroethyl)amino]pentane-2,3-diol.
What is the SMILES notation for (2S,3R,4S)-4-amino-5-cyclohexyl-1-[methyl(2,2,2-trifluoroethyl)amino]pentane-2,3-diol?
The canonical SMILES for (2S,3R,4S)-4-amino-5-cyclohexyl-1-[methyl(2,2,2-trifluoroethyl)amino]pentane-2,3-diol is CN(C[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1)CC(F)(F)F.
What is the InChIKey of (2S,3R,4S)-4-amino-5-cyclohexyl-1-[methyl(2,2,2-trifluoroethyl)amino]pentane-2,3-diol?
The InChIKey is AUDTZGJFDDCILK-RWMBFGLXSA-N. The full InChI is InChI=1S/C14H27F3N2O2/c1-19(9-14(15,16)17)8-12(20)13(21)11(18)7-10-5-3-2-4-6-10/h10-13,20-21H,2-9,18H2,1H3/t11-,12-,13+/m0/s1.
What are the key properties of (2S,3R,4S)-4-amino-5-cyclohexyl-1-[methyl(2,2,2-trifluoroethyl)amino]pentane-2,3-diol?
(2S,3R,4S)-4-amino-5-cyclohexyl-1-[methyl(2,2,2-trifluoroethyl)amino]pentane-2,3-diol has a molecular weight of 312.38 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 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-[methyl(2,2,2-trifluoroethyl)amino]pentane-2,3-diol is sourced from PubChem (CID 57282119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).