(2S,3S,4S,5S)-6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol

C14H19F3N2O7 — CID 124771535

IUPAC(2S,3S,4S,5S)-6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol
SMILESCN(C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19F3N2O7/c1-18(5-10(21)12(23)13(24)11(22)6-20)8-3-2-7(14(15,16)17)4-9(8)19(25)26/h2-4,10-13,20-24H,5-6H2,1H3/t10-,11-,12-,13-/m0/s1
InChIKeyRXYPRVAOVPUNSX-CYDGBPFRSA-N
MW384.31 g/mol
LogP-0.51
Rot. Bonds8

About (2S,3S,4S,5S)-6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol

(2S,3S,4S,5S)-6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol (PubChem CID 124771535) has the molecular formula C14H19F3N2O7 and a molecular weight of 384.31 g/mol. Its IUPAC name is (2S,3S,4S,5S)-6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol
PubChem CID124771535
Molecular FormulaC14H19F3N2O7
Molecular Weight384.31 g/mol
Exact Mass384.11
IUPAC Name(2S,3S,4S,5S)-6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol
SMILESCN(C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19F3N2O7/c1-18(5-10(21)12(23)13(24)11(22)6-20)8-3-2-7(14(15,16)17)4-9(8)19(25)26/h2-4,10-13,20-24H,5-6H2,1H3/t10-,11-,12-,13-/m0/s1
InChIKeyRXYPRVAOVPUNSX-CYDGBPFRSA-N
XLogP-0.51
TPSA147.53 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 5-0.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5S)-6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol?
The IUPAC name of (2S,3S,4S,5S)-6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol (CID 124771535) is (2S,3S,4S,5S)-6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2S,3S,4S,5S)-6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2S,3S,4S,5S)-6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol is CN(C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of (2S,3S,4S,5S)-6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol?
The InChIKey is RXYPRVAOVPUNSX-CYDGBPFRSA-N. The full InChI is InChI=1S/C14H19F3N2O7/c1-18(5-10(21)12(23)13(24)11(22)6-20)8-3-2-7(14(15,16)17)4-9(8)19(25)26/h2-4,10-13,20-24H,5-6H2,1H3/t10-,11-,12-,13-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol?
(2S,3S,4S,5S)-6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol has a molecular weight of 384.31 g/mol, XLogP of -0.51, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 124771535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).