(4S,5S)-2-(3,7-dimethylocta-1,6-dien-3-yloxy)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine

C28H33F6N2OP — CID 10053484

IUPAC(4S,5S)-2-(3,7-dimethylocta-1,6-dien-3-yloxy)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine
SMILESC=CC(C)(CCC=C(C)C)OP1N(C)[C@@H](c2cccc(C(F)(F)F)c2)[C@H](c2cccc(C(F)(F)F)c2)N1C
InChIInChI=1S/C28H33F6N2OP/c1-7-26(4,16-10-11-19(2)3)37-38-35(5)24(20-12-8-14-22(17-20)27(29,30)31)25(36(38)6)21-13-9-15-23(18-21)28(32,33)34/h7-9,11-15,17-18,24-25H,1,10,16H2,2-6H3/t24-,25-,26?/m0/s1
InChIKeyZBAXVPYHHRDQCD-NPGWBMRXSA-N
MW558.55 g/mol
LogP9.32
Rot. Bonds8

About (4S,5S)-2-(3,7-dimethylocta-1,6-dien-3-yloxy)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine

(4S,5S)-2-(3,7-dimethylocta-1,6-dien-3-yloxy)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine (PubChem CID 10053484) has the molecular formula C28H33F6N2OP and a molecular weight of 558.55 g/mol. Its IUPAC name is (4S,5S)-2-(3,7-dimethylocta-1,6-dien-3-yloxy)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine.

Molecular Properties

Compound Name(4S,5S)-2-(3,7-dimethylocta-1,6-dien-3-yloxy)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine
PubChem CID10053484
Molecular FormulaC28H33F6N2OP
Molecular Weight558.55 g/mol
Exact Mass558.22
IUPAC Name(4S,5S)-2-(3,7-dimethylocta-1,6-dien-3-yloxy)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine
SMILESC=CC(C)(CCC=C(C)C)OP1N(C)[C@@H](c2cccc(C(F)(F)F)c2)[C@H](c2cccc(C(F)(F)F)c2)N1C
InChIInChI=1S/C28H33F6N2OP/c1-7-26(4,16-10-11-19(2)3)37-38-35(5)24(20-12-8-14-22(17-20)27(29,30)31)25(36(38)6)21-13-9-15-23(18-21)28(32,33)34/h7-9,11-15,17-18,24-25H,1,10,16H2,2-6H3/t24-,25-,26?/m0/s1
InChIKeyZBAXVPYHHRDQCD-NPGWBMRXSA-N
XLogP9.32
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.55
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S,5S)-2-(3,7-dimethylocta-1,6-dien-3-yloxy)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine with MolForge

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Related Compounds

(4S,5S)-1,3-dimethyl-2-(2-phenylbutan-2-yloxy)-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine
CID 10460313
diethyl (3S)-3-[[(4R,5R)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidin-2-yl]oxy]hexanedioate
CID 101160718
acetic acid;3-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-1,6-diene
CID 174957070
bis(prop-2-ynyl) 1,2,6-trimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 54236082
[(2S,3S)-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methanol
CID 22840453
1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
CID 18722963
3-amino-2-[3-(trifluoromethyl)phenyl]azetidine-1-carbaldehyde
CID 87896115
1-(3-methoxypropyl)-5-oxo-2-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 167776370
(4S,5S)-2-[deuterio(phenyl)methoxy]-1,3-dimethyl-2-selanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine
CID 10054169
2-methyl-3-[3-(trifluoromethyl)phenyl]cyclobutan-1-ol
CID 81415478
5-acetyl-1-ethyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 73324828
tert-butyl 2,2-dioxo-4-[3-(trifluoromethyl)phenyl]oxathiazolidine-3-carboxylate
CID 139211221

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-(3,7-dimethylocta-1,6-dien-3-yloxy)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine?
The IUPAC name of (4S,5S)-2-(3,7-dimethylocta-1,6-dien-3-yloxy)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine (CID 10053484) is (4S,5S)-2-(3,7-dimethylocta-1,6-dien-3-yloxy)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine.
What is the SMILES notation for (4S,5S)-2-(3,7-dimethylocta-1,6-dien-3-yloxy)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine?
The canonical SMILES for (4S,5S)-2-(3,7-dimethylocta-1,6-dien-3-yloxy)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine is C=CC(C)(CCC=C(C)C)OP1N(C)[C@@H](c2cccc(C(F)(F)F)c2)[C@H](c2cccc(C(F)(F)F)c2)N1C.
What is the InChIKey of (4S,5S)-2-(3,7-dimethylocta-1,6-dien-3-yloxy)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine?
The InChIKey is ZBAXVPYHHRDQCD-NPGWBMRXSA-N. The full InChI is InChI=1S/C28H33F6N2OP/c1-7-26(4,16-10-11-19(2)3)37-38-35(5)24(20-12-8-14-22(17-20)27(29,30)31)25(36(38)6)21-13-9-15-23(18-21)28(32,33)34/h7-9,11-15,17-18,24-25H,1,10,16H2,2-6H3/t24-,25-,26?/m0/s1.
What are the key properties of (4S,5S)-2-(3,7-dimethylocta-1,6-dien-3-yloxy)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine?
(4S,5S)-2-(3,7-dimethylocta-1,6-dien-3-yloxy)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine has a molecular weight of 558.55 g/mol, XLogP of 9.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-(3,7-dimethylocta-1,6-dien-3-yloxy)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine is sourced from PubChem (CID 10053484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).