2-[[4-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]cyclohexyl]oxymethyl]oxane-3,4-diol;6-(trifluoromethyl)pyridin-2-amine

C33H42F3N3O6 — CID 177015636

IUPAC2-[[4-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]cyclohexyl]oxymethyl]oxane-3,4-diol;6-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(CCN)ccc1Oc1ccc(OC2CCC(OCC3OCCC(O)C3O)CC2)cc1.Nc1cccc(C(F)(F)F)n1
InChIInChI=1S/C27H37NO6.C6H5F3N2/c1-18-16-19(12-14-28)2-11-25(18)34-23-9-7-22(8-10-23)33-21-5-3-20(4-6-21)32-17-26-27(30)24(29)13-15-31-26;7-6(8,9)4-2-1-3-5(10)11-4/h2,7-11,16,20-21,24,26-27,29-30H,3-6,12-15,17,28H2,1H3;1-3H,(H2,10,11)
InChIKeyQDVIWDGTNKVUFQ-UHFFFAOYSA-N
MW633.71 g/mol
LogP5.19
Rot. Bonds9

About 2-[[4-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]cyclohexyl]oxymethyl]oxane-3,4-diol;6-(trifluoromethyl)pyridin-2-amine

2-[[4-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]cyclohexyl]oxymethyl]oxane-3,4-diol;6-(trifluoromethyl)pyridin-2-amine (PubChem CID 177015636) has the molecular formula C33H42F3N3O6 and a molecular weight of 633.71 g/mol. Its IUPAC name is 2-[[4-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]cyclohexyl]oxymethyl]oxane-3,4-diol;6-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name2-[[4-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]cyclohexyl]oxymethyl]oxane-3,4-diol;6-(trifluoromethyl)pyridin-2-amine
PubChem CID177015636
Molecular FormulaC33H42F3N3O6
Molecular Weight633.71 g/mol
Exact Mass633.30
IUPAC Name2-[[4-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]cyclohexyl]oxymethyl]oxane-3,4-diol;6-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(CCN)ccc1Oc1ccc(OC2CCC(OCC3OCCC(O)C3O)CC2)cc1.Nc1cccc(C(F)(F)F)n1
InChIInChI=1S/C27H37NO6.C6H5F3N2/c1-18-16-19(12-14-28)2-11-25(18)34-23-9-7-22(8-10-23)33-21-5-3-20(4-6-21)32-17-26-27(30)24(29)13-15-31-26;7-6(8,9)4-2-1-3-5(10)11-4/h2,7-11,16,20-21,24,26-27,29-30H,3-6,12-15,17,28H2,1H3;1-3H,(H2,10,11)
InChIKeyQDVIWDGTNKVUFQ-UHFFFAOYSA-N
XLogP5.19
TPSA142.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.71
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]cyclohexyl]oxymethyl]oxane-3,4-diol;6-(trifluoromethyl)pyridin-2-amine with MolForge

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

Launch Full Analysis

Related Compounds

(1S)-1-[2-amino-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]ethane-1,2-diol
CID 66806389
(E,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol
CID 154643161
(E,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-8-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)oct-1-en-3-ol
CID 167145598
(2R,3R,4R,5S)-2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 171556768
(2R,3R,4R,5S)-2-[(4-phenylphenoxy)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 171557699
2-[4-[4-[4-[(3,4-Dihydroxyoxan-2-yl)methoxy]cyclohexyl]oxy-3,5-dimethylphenoxy]phenyl]ethyl-methylazanide;ethane;rubidium(1+);6-(trifluoromethyl)pyridin-2-amine
CID 177015338
(3R,5R,6S)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]butyl]piperazin-1-yl]phenyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-3-ol;ethane
CID 177015714
(2R,3R,4R,5S)-2-[[4-(4-prop-1-en-2-ylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 178007484
(2R,3R,4R,5S)-2-[[4-(4-propan-2-ylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 178008569
(3R,5R,6S)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]butyl]piperazin-1-yl]phenyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-3-ol
CID 177015715
[5-[1-(6-Amino-2-pyridinyl)-2-phenylethyl]-2-methoxyphenyl]methanol
CID 11551734
6-(5-Methyl-2-phenylmethoxyphenyl)pyridin-2-amine
CID 68350095

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]cyclohexyl]oxymethyl]oxane-3,4-diol;6-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 2-[[4-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]cyclohexyl]oxymethyl]oxane-3,4-diol;6-(trifluoromethyl)pyridin-2-amine (CID 177015636) is 2-[[4-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]cyclohexyl]oxymethyl]oxane-3,4-diol;6-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 2-[[4-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]cyclohexyl]oxymethyl]oxane-3,4-diol;6-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 2-[[4-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]cyclohexyl]oxymethyl]oxane-3,4-diol;6-(trifluoromethyl)pyridin-2-amine is Cc1cc(CCN)ccc1Oc1ccc(OC2CCC(OCC3OCCC(O)C3O)CC2)cc1.Nc1cccc(C(F)(F)F)n1.
What is the InChIKey of 2-[[4-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]cyclohexyl]oxymethyl]oxane-3,4-diol;6-(trifluoromethyl)pyridin-2-amine?
The InChIKey is QDVIWDGTNKVUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO6.C6H5F3N2/c1-18-16-19(12-14-28)2-11-25(18)34-23-9-7-22(8-10-23)33-21-5-3-20(4-6-21)32-17-26-27(30)24(29)13-15-31-26;7-6(8,9)4-2-1-3-5(10)11-4/h2,7-11,16,20-21,24,26-27,29-30H,3-6,12-15,17,28H2,1H3;1-3H,(H2,10,11).
What are the key properties of 2-[[4-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]cyclohexyl]oxymethyl]oxane-3,4-diol;6-(trifluoromethyl)pyridin-2-amine?
2-[[4-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]cyclohexyl]oxymethyl]oxane-3,4-diol;6-(trifluoromethyl)pyridin-2-amine has a molecular weight of 633.71 g/mol, XLogP of 5.19, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]cyclohexyl]oxymethyl]oxane-3,4-diol;6-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 177015636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).