(2R)-2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-1-methylazetidine

C25H27F6NO2 — CID 10005676

IUPAC(2R)-2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-1-methylazetidine
SMILESC[C@@H](O[C@H]1OCCC([C@H]2CCN2C)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27F6NO2/c1-15(17-12-18(24(26,27)28)14-19(13-17)25(29,30)31)34-23-22(16-6-4-3-5-7-16)20(9-11-33-23)21-8-10-32(21)2/h3-7,12-15,20-23H,8-11H2,1-2H3/t15-,20?,21-,22?,23-/m1/s1
InChIKeyVCKWOLACIWRINM-ZUCMNLPHSA-N
MW487.48 g/mol
LogP6.65
Rot. Bonds5

About (2R)-2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-1-methylazetidine

(2R)-2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-1-methylazetidine (PubChem CID 10005676) has the molecular formula C25H27F6NO2 and a molecular weight of 487.48 g/mol. Its IUPAC name is (2R)-2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-1-methylazetidine.

Molecular Properties

Compound Name(2R)-2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-1-methylazetidine
PubChem CID10005676
Molecular FormulaC25H27F6NO2
Molecular Weight487.48 g/mol
Exact Mass487.19
IUPAC Name(2R)-2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-1-methylazetidine
SMILESC[C@@H](O[C@H]1OCCC([C@H]2CCN2C)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27F6NO2/c1-15(17-12-18(24(26,27)28)14-19(13-17)25(29,30)31)34-23-22(16-6-4-3-5-7-16)20(9-11-33-23)21-8-10-32(21)2/h3-7,12-15,20-23H,8-11H2,1-2H3/t15-,20?,21-,22?,23-/m1/s1
InChIKeyVCKWOLACIWRINM-ZUCMNLPHSA-N
XLogP6.65
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.48
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-4-methyl-1,4-thiazinane 1,1-dioxide
CID 87991555
(2R,3R,4R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-isocyanato-3-phenyloxane
CID 57130745
(3S)-3-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]thiomorpholine
CID 87747776
N-[[5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methyl]-N-ethylethanamine
CID 87747733
N-benzyl-1-[(2S)-5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methanamine
CID 87748855
4-(azidomethyl)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane
CID 85046351
2-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-1H-imidazole
CID 18419663
2-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-1H-imidazole
CID 18419669
ethyl 1-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]piperidine-4-carboxylate
CID 18419690
(3R)-1-[[(3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-3-methylpiperidin-1-ium-3-carboxylate
CID 140695122
4-[[(2R,3S,4S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-methylpiperazin-2-one
CID 87980922
(3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylic acid
CID 87488387

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-1-methylazetidine?
The IUPAC name of (2R)-2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-1-methylazetidine (CID 10005676) is (2R)-2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-1-methylazetidine.
What is the SMILES notation for (2R)-2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-1-methylazetidine?
The canonical SMILES for (2R)-2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-1-methylazetidine is C[C@@H](O[C@H]1OCCC([C@H]2CCN2C)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2R)-2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-1-methylazetidine?
The InChIKey is VCKWOLACIWRINM-ZUCMNLPHSA-N. The full InChI is InChI=1S/C25H27F6NO2/c1-15(17-12-18(24(26,27)28)14-19(13-17)25(29,30)31)34-23-22(16-6-4-3-5-7-16)20(9-11-33-23)21-8-10-32(21)2/h3-7,12-15,20-23H,8-11H2,1-2H3/t15-,20?,21-,22?,23-/m1/s1.
What are the key properties of (2R)-2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-1-methylazetidine?
(2R)-2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-1-methylazetidine has a molecular weight of 487.48 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-1-methylazetidine is sourced from PubChem (CID 10005676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).