(4S,5S)-2-[deuterio(phenyl)methoxy]-1,3-dimethyl-2-selanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine

C25H23F6N2OPSe — CID 10054169

IUPAC(4S,5S)-2-[deuterio(phenyl)methoxy]-1,3-dimethyl-2-selanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine
SMILES[2H]C(OP1(=[Se])N(C)[C@@H](c2cccc(C(F)(F)F)c2)[C@H](c2cccc(C(F)(F)F)c2)N1C)c1ccccc1
InChIInChI=1S/C25H23F6N2OPSe/c1-32-22(18-10-6-12-20(14-18)24(26,27)28)23(19-11-7-13-21(15-19)25(29,30)31)33(2)35(32,36)34-16-17-8-4-3-5-9-17/h3-15,22-23H,16H2,1-2H3/t22-,23-/m0/s1/i16D/t16?,22-,23-
InChIKeyMYYSREBRVZIWLI-JCRVGWLFSA-N
MW592.40 g/mol
LogP7.45
Rot. Bonds5

About (4S,5S)-2-[deuterio(phenyl)methoxy]-1,3-dimethyl-2-selanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine

(4S,5S)-2-[deuterio(phenyl)methoxy]-1,3-dimethyl-2-selanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine (PubChem CID 10054169) has the molecular formula C25H23F6N2OPSe and a molecular weight of 592.40 g/mol. Its IUPAC name is (4S,5S)-2-[deuterio(phenyl)methoxy]-1,3-dimethyl-2-selanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine.

Molecular Properties

Compound Name(4S,5S)-2-[deuterio(phenyl)methoxy]-1,3-dimethyl-2-selanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine
PubChem CID10054169
Molecular FormulaC25H23F6N2OPSe
Molecular Weight592.40 g/mol
Exact Mass593.07
IUPAC Name(4S,5S)-2-[deuterio(phenyl)methoxy]-1,3-dimethyl-2-selanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine
SMILES[2H]C(OP1(=[Se])N(C)[C@@H](c2cccc(C(F)(F)F)c2)[C@H](c2cccc(C(F)(F)F)c2)N1C)c1ccccc1
InChIInChI=1S/C25H23F6N2OPSe/c1-32-22(18-10-6-12-20(14-18)24(26,27)28)23(19-11-7-13-21(15-19)25(29,30)31)33(2)35(32,36)34-16-17-8-4-3-5-9-17/h3-15,22-23H,16H2,1-2H3/t22-,23-/m0/s1/i16D/t16?,22-,23-
InChIKeyMYYSREBRVZIWLI-JCRVGWLFSA-N
XLogP7.45
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.40
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(1R,2S)-1-[[(4S,5S)-1,3-dimethyl-2-selanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2λ5-diazaphospholidin-2-yl]oxy]-N-methyl-1-phenylpropan-2-amine
CID 10372052
(4S,5S)-1,3-dimethyl-2-(1-phenylethoxy)-2-sulfanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine
CID 10053482
(4S,5S)-1,3-dimethyl-2-(2-phenylbutan-2-yloxy)-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine
CID 10460313
1-benzyl-3-[3-(trifluoromethyl)phenyl]piperidine;hydrochloride
CID 3049036
(3R,3aS,6aS)-5-benzyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6586720
(3S,3aR,6aR)-5-benzyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27851438
1-(1,1,2,2-tetradeuteriopropyl)-3-(trifluoromethyl)benzene
CID 58227067
1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
CID 18722963
1-(3-methoxypropyl)-5-oxo-2-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 167776370
1-methyl-4-phenyl-6-[[3-(trifluoromethyl)phenyl]methyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42796629
phenyl-[3-(trifluoromethyl)phenyl]iodanium bromide
CID 171372621
2-methyl-4,5-diphenyl-2-[[3-(trifluoromethyl)phenyl]methoxy]imidazolidine
CID 68569678

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-[deuterio(phenyl)methoxy]-1,3-dimethyl-2-selanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine?
The IUPAC name of (4S,5S)-2-[deuterio(phenyl)methoxy]-1,3-dimethyl-2-selanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine (CID 10054169) is (4S,5S)-2-[deuterio(phenyl)methoxy]-1,3-dimethyl-2-selanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine.
What is the SMILES notation for (4S,5S)-2-[deuterio(phenyl)methoxy]-1,3-dimethyl-2-selanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine?
The canonical SMILES for (4S,5S)-2-[deuterio(phenyl)methoxy]-1,3-dimethyl-2-selanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine is [2H]C(OP1(=[Se])N(C)[C@@H](c2cccc(C(F)(F)F)c2)[C@H](c2cccc(C(F)(F)F)c2)N1C)c1ccccc1.
What is the InChIKey of (4S,5S)-2-[deuterio(phenyl)methoxy]-1,3-dimethyl-2-selanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine?
The InChIKey is MYYSREBRVZIWLI-JCRVGWLFSA-N. The full InChI is InChI=1S/C25H23F6N2OPSe/c1-32-22(18-10-6-12-20(14-18)24(26,27)28)23(19-11-7-13-21(15-19)25(29,30)31)33(2)35(32,36)34-16-17-8-4-3-5-9-17/h3-15,22-23H,16H2,1-2H3/t22-,23-/m0/s1/i16D/t16?,22-,23-.
What are the key properties of (4S,5S)-2-[deuterio(phenyl)methoxy]-1,3-dimethyl-2-selanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine?
(4S,5S)-2-[deuterio(phenyl)methoxy]-1,3-dimethyl-2-selanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine has a molecular weight of 592.40 g/mol, XLogP of 7.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-[deuterio(phenyl)methoxy]-1,3-dimethyl-2-selanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine is sourced from PubChem (CID 10054169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).