(6R)-4-[(4-methoxyphenyl)methyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane

C19H21F3N2O3 — CID 75411570

IUPAC(6R)-4-[(4-methoxyphenyl)methyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane
SMILESCOc1ccc(CN2CCOC[C@H](Oc3ccc(C(F)(F)F)cn3)C2)cc1
InChIInChI=1S/C19H21F3N2O3/c1-25-16-5-2-14(3-6-16)11-24-8-9-26-13-17(12-24)27-18-7-4-15(10-23-18)19(20,21)22/h2-7,10,17H,8-9,11-13H2,1H3/t17-/m1/s1
InChIKeyPNEGSCAQSYWWJC-QGZVFWFLSA-N
MW382.38 g/mol
LogP3.39
Rot. Bonds5

About (6R)-4-[(4-methoxyphenyl)methyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane

(6R)-4-[(4-methoxyphenyl)methyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane (PubChem CID 75411570) has the molecular formula C19H21F3N2O3 and a molecular weight of 382.38 g/mol. Its IUPAC name is (6R)-4-[(4-methoxyphenyl)methyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane.

Molecular Properties

Compound Name(6R)-4-[(4-methoxyphenyl)methyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane
PubChem CID75411570
Molecular FormulaC19H21F3N2O3
Molecular Weight382.38 g/mol
Exact Mass382.15
IUPAC Name(6R)-4-[(4-methoxyphenyl)methyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane
SMILESCOc1ccc(CN2CCOC[C@H](Oc3ccc(C(F)(F)F)cn3)C2)cc1
InChIInChI=1S/C19H21F3N2O3/c1-25-16-5-2-14(3-6-16)11-24-8-9-26-13-17(12-24)27-18-7-4-15(10-23-18)19(20,21)22/h2-7,10,17H,8-9,11-13H2,1H3/t17-/m1/s1
InChIKeyPNEGSCAQSYWWJC-QGZVFWFLSA-N
XLogP3.39
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6R)-4-[(4-methoxyphenyl)methyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane with MolForge

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Related Compounds

(4-Allyloxy-benzyl)-pyridin-3-ylmethyl-amine hydrochloride
CID 2960264
(4-Ethoxy-benzyl)-pyridin-3-ylmethyl-amine
CID 834002
4-[4-(2-Pyrrolidin-1-yl-ethoxy)-benzyl]-pyridine
CID 10636646
3-[4-(2-Pyrrolidin-1-yl-ethoxy)-benzyl]-pyridine
CID 10636647
5-Benzyl-2-(2-pyrrolidin-1-yl-ethoxy)-pyridine
CID 10636648
3-{Methyl-[3-(4-pyridin-3-ylmethyl-phenoxy)-propyl]-amino}-propionic acid methyl ester
CID 11078398
4-[(E)-2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-5-iodo-3-pyridinyl]ethenyl]phenol
CID 16221509
2,6-Dimethyl-morpholine-4-carboxylic acid 4-(5-trifluoromethylpyridin-2-yloxy)-phenyl ester
CID 23635513
3-(Phenoxymethyl)pyridine
CID 12474431
US11149031, Example 249
CID 134521099
US11149031, Example 241
CID 134521125
4-[5-(Trifluoromethyl)pyrid-2-yloxy]thiobenzamide
CID 2777785

Frequently Asked Questions

What is the IUPAC name of (6R)-4-[(4-methoxyphenyl)methyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane?
The IUPAC name of (6R)-4-[(4-methoxyphenyl)methyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane (CID 75411570) is (6R)-4-[(4-methoxyphenyl)methyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane.
What is the SMILES notation for (6R)-4-[(4-methoxyphenyl)methyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane?
The canonical SMILES for (6R)-4-[(4-methoxyphenyl)methyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane is COc1ccc(CN2CCOC[C@H](Oc3ccc(C(F)(F)F)cn3)C2)cc1.
What is the InChIKey of (6R)-4-[(4-methoxyphenyl)methyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane?
The InChIKey is PNEGSCAQSYWWJC-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21F3N2O3/c1-25-16-5-2-14(3-6-16)11-24-8-9-26-13-17(12-24)27-18-7-4-15(10-23-18)19(20,21)22/h2-7,10,17H,8-9,11-13H2,1H3/t17-/m1/s1.
What are the key properties of (6R)-4-[(4-methoxyphenyl)methyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane?
(6R)-4-[(4-methoxyphenyl)methyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane has a molecular weight of 382.38 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[(4-methoxyphenyl)methyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane is sourced from PubChem (CID 75411570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).