[(4R,5R)-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-6,6-bis(trifluoromethyl)dithian-4-yl] benzoate

C22H27F6N2O4PS2 — CID 164565333

IUPAC[(4R,5R)-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-6,6-bis(trifluoromethyl)dithian-4-yl] benzoate
SMILESCC(C)N(C(C)C)P(OCCC#N)O[C@@H]1[C@@H](OC(=O)c2ccccc2)CSSC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H27F6N2O4PS2/c1-14(2)30(15(3)4)35(32-12-8-11-29)34-18-17(33-19(31)16-9-6-5-7-10-16)13-36-37-20(18,21(23,24)25)22(26,27)28/h5-7,9-10,14-15,17-18H,8,12-13H2,1-4H3/t17-,18+,35?/m0/s1
InChIKeyNZBVWNOYFOUVTR-VFEMSDFMSA-N
MW592.56 g/mol
LogP7.13
Rot. Bonds10

About [(4R,5R)-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-6,6-bis(trifluoromethyl)dithian-4-yl] benzoate

[(4R,5R)-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-6,6-bis(trifluoromethyl)dithian-4-yl] benzoate (PubChem CID 164565333) has the molecular formula C22H27F6N2O4PS2 and a molecular weight of 592.56 g/mol. Its IUPAC name is [(4R,5R)-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-6,6-bis(trifluoromethyl)dithian-4-yl] benzoate.

Molecular Properties

Compound Name[(4R,5R)-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-6,6-bis(trifluoromethyl)dithian-4-yl] benzoate
PubChem CID164565333
Molecular FormulaC22H27F6N2O4PS2
Molecular Weight592.56 g/mol
Exact Mass592.11
IUPAC Name[(4R,5R)-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-6,6-bis(trifluoromethyl)dithian-4-yl] benzoate
SMILESCC(C)N(C(C)C)P(OCCC#N)O[C@@H]1[C@@H](OC(=O)c2ccccc2)CSSC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H27F6N2O4PS2/c1-14(2)30(15(3)4)35(32-12-8-11-29)34-18-17(33-19(31)16-9-6-5-7-10-16)13-36-37-20(18,21(23,24)25)22(26,27)28/h5-7,9-10,14-15,17-18H,8,12-13H2,1-4H3/t17-,18+,35?/m0/s1
InChIKeyNZBVWNOYFOUVTR-VFEMSDFMSA-N
XLogP7.13
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.56
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-6,6-bis(trifluoromethyl)dithian-4-yl] benzoate?
The IUPAC name of [(4R,5R)-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-6,6-bis(trifluoromethyl)dithian-4-yl] benzoate (CID 164565333) is [(4R,5R)-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-6,6-bis(trifluoromethyl)dithian-4-yl] benzoate.
What is the SMILES notation for [(4R,5R)-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-6,6-bis(trifluoromethyl)dithian-4-yl] benzoate?
The canonical SMILES for [(4R,5R)-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-6,6-bis(trifluoromethyl)dithian-4-yl] benzoate is CC(C)N(C(C)C)P(OCCC#N)O[C@@H]1[C@@H](OC(=O)c2ccccc2)CSSC1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [(4R,5R)-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-6,6-bis(trifluoromethyl)dithian-4-yl] benzoate?
The InChIKey is NZBVWNOYFOUVTR-VFEMSDFMSA-N. The full InChI is InChI=1S/C22H27F6N2O4PS2/c1-14(2)30(15(3)4)35(32-12-8-11-29)34-18-17(33-19(31)16-9-6-5-7-10-16)13-36-37-20(18,21(23,24)25)22(26,27)28/h5-7,9-10,14-15,17-18H,8,12-13H2,1-4H3/t17-,18+,35?/m0/s1.
What are the key properties of [(4R,5R)-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-6,6-bis(trifluoromethyl)dithian-4-yl] benzoate?
[(4R,5R)-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-6,6-bis(trifluoromethyl)dithian-4-yl] benzoate has a molecular weight of 592.56 g/mol, XLogP of 7.13, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-6,6-bis(trifluoromethyl)dithian-4-yl] benzoate is sourced from PubChem (CID 164565333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).