3-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-4-methyl-1,4-thiazinane 1,1-dioxide

C26H29F6NO4S — CID 87991555

IUPAC3-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-4-methyl-1,4-thiazinane 1,1-dioxide
SMILESCC(OC1OCCC(C2CS(=O)(=O)CCN2C)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H29F6NO4S/c1-16(18-12-19(25(27,28)29)14-20(13-18)26(30,31)32)37-24-23(17-6-4-3-5-7-17)21(8-10-36-24)22-15-38(34,35)11-9-33(22)2/h3-7,12-14,16,21-24H,8-11,15H2,1-2H3
InChIKeyBVHQZTSRRPPYIZ-UHFFFAOYSA-N
MW565.58 g/mol
LogP5.68
Rot. Bonds5

About 3-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-4-methyl-1,4-thiazinane 1,1-dioxide

3-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-4-methyl-1,4-thiazinane 1,1-dioxide (PubChem CID 87991555) has the molecular formula C26H29F6NO4S and a molecular weight of 565.58 g/mol. Its IUPAC name is 3-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-4-methyl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name3-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-4-methyl-1,4-thiazinane 1,1-dioxide
PubChem CID87991555
Molecular FormulaC26H29F6NO4S
Molecular Weight565.58 g/mol
Exact Mass565.17
IUPAC Name3-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-4-methyl-1,4-thiazinane 1,1-dioxide
SMILESCC(OC1OCCC(C2CS(=O)(=O)CCN2C)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H29F6NO4S/c1-16(18-12-19(25(27,28)29)14-20(13-18)26(30,31)32)37-24-23(17-6-4-3-5-7-17)21(8-10-36-24)22-15-38(34,35)11-9-33(22)2/h3-7,12-14,16,21-24H,8-11,15H2,1-2H3
InChIKeyBVHQZTSRRPPYIZ-UHFFFAOYSA-N
XLogP5.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.58
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-1-methylazetidine
CID 10005676
(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
ethyl 1-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]piperidine-4-carboxylate
CID 18419690
2-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-1H-imidazole
CID 18419669
(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 3-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-4-methyl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 3-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-4-methyl-1,4-thiazinane 1,1-dioxide (CID 87991555) is 3-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-4-methyl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 3-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-4-methyl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 3-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-4-methyl-1,4-thiazinane 1,1-dioxide is CC(OC1OCCC(C2CS(=O)(=O)CCN2C)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-4-methyl-1,4-thiazinane 1,1-dioxide?
The InChIKey is BVHQZTSRRPPYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F6NO4S/c1-16(18-12-19(25(27,28)29)14-20(13-18)26(30,31)32)37-24-23(17-6-4-3-5-7-17)21(8-10-36-24)22-15-38(34,35)11-9-33(22)2/h3-7,12-14,16,21-24H,8-11,15H2,1-2H3.
What are the key properties of 3-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-4-methyl-1,4-thiazinane 1,1-dioxide?
3-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-4-methyl-1,4-thiazinane 1,1-dioxide has a molecular weight of 565.58 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-4-methyl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 87991555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).