1-[2-(aminomethyl)-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4-pyridinyl]ethane-1,2-diol

C21H19F3N2O3 — CID 123295489

IUPAC1-[2-(aminomethyl)-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4-pyridinyl]ethane-1,2-diol
SMILESNCc1cc(C(O)CO)cc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C21H19F3N2O3/c22-21(23,24)15-3-7-18(8-4-15)29-17-5-1-13(2-6-17)19-10-14(20(28)12-27)9-16(11-25)26-19/h1-10,20,27-28H,11-12,25H2
InChIKeyVLOIAKHHQXWEMM-UHFFFAOYSA-N
MW404.39 g/mol
LogP4.04
Rot. Bonds6

About 1-[2-(aminomethyl)-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4-pyridinyl]ethane-1,2-diol

1-[2-(aminomethyl)-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4-pyridinyl]ethane-1,2-diol (PubChem CID 123295489) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4-pyridinyl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[2-(aminomethyl)-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4-pyridinyl]ethane-1,2-diol
PubChem CID123295489
Molecular FormulaC21H19F3N2O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC Name1-[2-(aminomethyl)-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4-pyridinyl]ethane-1,2-diol
SMILESNCc1cc(C(O)CO)cc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C21H19F3N2O3/c22-21(23,24)15-3-7-18(8-4-15)29-17-5-1-13(2-6-17)19-10-14(20(28)12-27)9-16(11-25)26-19/h1-10,20,27-28H,11-12,25H2
InChIKeyVLOIAKHHQXWEMM-UHFFFAOYSA-N
XLogP4.04
TPSA88.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[2-(aminomethyl)-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4-pyridinyl]ethane-1,2-diol with MolForge

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Related Compounds

1-(2-Diethylamino-ethyl)-2,4-bis-(4-ethoxy-phenyl)-6-methyl-pyridinium
CID 16682556
(1S)-1-[6-[5-methyl-3-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-8-yl]pyridin-2-yl]ethane-1,2-diol
CID 91664339
(1S)-1-[6-[5-methyl-8-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-3-yl]pyridin-2-yl]ethane-1,2-diol
CID 118158984
2,4-Bis(4-ethoxyphenyl)-1-(2-hydroxyethyl)-6-methylpyridinium
CID 1107544
2,4-Bis(4-ethoxyphenyl)-1-(2-hydroxyethyl)-6-methylpyridin-1-ium perchlorate
CID 16189546
6-(4-(3-Hydroxypropoxy)-3-(trifluoromethyl)phenyl)picolinonitrile
CID 49863239
3-phenyl-N-(pyridin-2-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 71664025
2-[[2-(3-Fluorophenyl)ethylamino]methyl]-4-(6-methoxy-2-pyridinyl)phenol
CID 135857464
2-[[(2-Hydroxy-2-phenylethyl)-methylamino]methyl]-4-(6-methoxy-2-pyridinyl)phenol
CID 135971339
2-[[(2-Methoxyphenyl)methylamino]methyl]-4-(6-methoxy-2-pyridinyl)phenol
CID 135971351
(1S)-1-[6-[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1,4]benzoxazepin-8-yl]pyridin-2-yl]ethane-1,2-diol
CID 118158990
4-[4-[6-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]benzonitrile
CID 56928208

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4-pyridinyl]ethane-1,2-diol?
The IUPAC name of 1-[2-(aminomethyl)-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4-pyridinyl]ethane-1,2-diol (CID 123295489) is 1-[2-(aminomethyl)-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4-pyridinyl]ethane-1,2-diol.
What is the SMILES notation for 1-[2-(aminomethyl)-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4-pyridinyl]ethane-1,2-diol?
The canonical SMILES for 1-[2-(aminomethyl)-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4-pyridinyl]ethane-1,2-diol is NCc1cc(C(O)CO)cc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1.
What is the InChIKey of 1-[2-(aminomethyl)-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4-pyridinyl]ethane-1,2-diol?
The InChIKey is VLOIAKHHQXWEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c22-21(23,24)15-3-7-18(8-4-15)29-17-5-1-13(2-6-17)19-10-14(20(28)12-27)9-16(11-25)26-19/h1-10,20,27-28H,11-12,25H2.
What are the key properties of 1-[2-(aminomethyl)-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4-pyridinyl]ethane-1,2-diol?
1-[2-(aminomethyl)-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4-pyridinyl]ethane-1,2-diol has a molecular weight of 404.39 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4-pyridinyl]ethane-1,2-diol is sourced from PubChem (CID 123295489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).