tert-butyl 4-[2-[5-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C31H28F8N2O5S — CID 135324950

IUPACtert-butyl 4-[2-[5-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(C(F)(F)F)ccc2C2CCc3cc(S(=O)(=O)Oc4c(F)c(F)c(F)c(F)c4F)ccc32)CC1
InChIInChI=1S/C31H28F8N2O5S/c1-30(2,3)45-29(42)41-12-10-40(11-13-41)22-15-17(31(37,38)39)5-8-21(22)20-7-4-16-14-18(6-9-19(16)20)47(43,44)46-28-26(35)24(33)23(32)25(34)27(28)36/h5-6,8-9,14-15,20H,4,7,10-13H2,1-3H3
InChIKeyCFULMKCPRJKBMC-UHFFFAOYSA-N
MW692.62 g/mol
LogP7.30
Rot. Bonds5

About tert-butyl 4-[2-[5-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-[5-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 135324950) has the molecular formula C31H28F8N2O5S and a molecular weight of 692.62 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[5-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID135324950
Molecular FormulaC31H28F8N2O5S
Molecular Weight692.62 g/mol
Exact Mass692.16
IUPAC Nametert-butyl 4-[2-[5-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(C(F)(F)F)ccc2C2CCc3cc(S(=O)(=O)Oc4c(F)c(F)c(F)c(F)c4F)ccc32)CC1
InChIInChI=1S/C31H28F8N2O5S/c1-30(2,3)45-29(42)41-12-10-40(11-13-41)22-15-17(31(37,38)39)5-8-21(22)20-7-4-16-14-18(6-9-19(16)20)47(43,44)46-28-26(35)24(33)23(32)25(34)27(28)36/h5-6,8-9,14-15,20H,4,7,10-13H2,1-3H3
InChIKeyCFULMKCPRJKBMC-UHFFFAOYSA-N
XLogP7.30
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.62
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-[[6-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118425518
tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 154031682
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
tert-butyl 1-[2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 153314306
tert-butyl 4-[2-hydroxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118550893
tert-butyl 4-[2-(3-ethylperoxycarbonylpyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 130187221
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
tert-butyl 4-[2-fluoro-4-(6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazine-1-carboxylate
CID 171785525
tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 169498216
2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 66765352
tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901
tert-butyl 4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-hydroxypiperidine-1-carboxylate
CID 123386531

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[5-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[5-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 135324950) is tert-butyl 4-[2-[5-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[5-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[5-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(C(F)(F)F)ccc2C2CCc3cc(S(=O)(=O)Oc4c(F)c(F)c(F)c(F)c4F)ccc32)CC1.
What is the InChIKey of tert-butyl 4-[2-[5-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is CFULMKCPRJKBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F8N2O5S/c1-30(2,3)45-29(42)41-12-10-40(11-13-41)22-15-17(31(37,38)39)5-8-21(22)20-7-4-16-14-18(6-9-19(16)20)47(43,44)46-28-26(35)24(33)23(32)25(34)27(28)36/h5-6,8-9,14-15,20H,4,7,10-13H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[5-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[5-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 692.62 g/mol, XLogP of 7.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[5-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 135324950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).