(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

C28H30F6N3OPSe — CID 10372052

IUPAC(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
SMILESCN[C@@H](C)[C@H](OP1(=[Se])N(C)[C@@H](c2cccc(C(F)(F)F)c2)[C@H](c2cccc(C(F)(F)F)c2)N1C)c1ccccc1
InChIInChI=1S/C28H30F6N3OPSe/c1-18(35-2)26(19-10-6-5-7-11-19)38-39(40)36(3)24(20-12-8-14-22(16-20)27(29,30)31)25(37(39)4)21-13-9-15-23(17-21)28(32,33)34/h5-18,24-26,35H,1-4H3/t18-,24-,25-,26-/m0/s1
InChIKeyGDAJLYJONUCHIK-UZTPZCRESA-N
MW648.49 g/mol
LogP7.60
Rot. Bonds7

About (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

(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 (PubChem CID 10372052) has the molecular formula C28H30F6N3OPSe and a molecular weight of 648.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10372052
Molecular FormulaC28H30F6N3OPSe
Molecular Weight648.49 g/mol
Exact Mass649.12
IUPAC Name(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
SMILESCN[C@@H](C)[C@H](OP1(=[Se])N(C)[C@@H](c2cccc(C(F)(F)F)c2)[C@H](c2cccc(C(F)(F)F)c2)N1C)c1ccccc1
InChIInChI=1S/C28H30F6N3OPSe/c1-18(35-2)26(19-10-6-5-7-11-19)38-39(40)36(3)24(20-12-8-14-22(16-20)27(29,30)31)25(37(39)4)21-13-9-15-23(17-21)28(32,33)34/h5-18,24-26,35H,1-4H3/t18-,24-,25-,26-/m0/s1
InChIKeyGDAJLYJONUCHIK-UZTPZCRESA-N
XLogP7.60
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.49
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-1,3-dimethyl-2-(1-phenylethoxy)-2-sulfanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine
CID 10053482
(4S,5S)-2-[deuterio(phenyl)methoxy]-1,3-dimethyl-2-selanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine
CID 10054169
1-fluoro-N-methyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 105495799
N,N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 14342384
(2R)-N,N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 59154430
(4S,5S)-1,3-dimethyl-2-(2-phenylbutan-2-yloxy)-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine
CID 10460313
2,2-difluoro-N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 80605581
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CID 64718532
1-benzhydryl-3-[1-[3-(trifluoromethyl)phenyl]ethoxy]azetidine
CID 22451532
1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
CID 18722963
[5-methyl-1-[3-(trifluoromethyl)phenyl]hexyl]hydrazine
CID 105193980
(1S)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 7023585

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN[C@@H](C)[C@H](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 (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?
The InChIKey is GDAJLYJONUCHIK-UZTPZCRESA-N. The full InChI is InChI=1S/C28H30F6N3OPSe/c1-18(35-2)26(19-10-6-5-7-11-19)38-39(40)36(3)24(20-12-8-14-22(16-20)27(29,30)31)25(37(39)4)21-13-9-15-23(17-21)28(32,33)34/h5-18,24-26,35H,1-4H3/t18-,24-,25-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 648.49 g/mol, XLogP of 7.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10372052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).