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

C33H29F8NO6S — CID 118425518

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc(C(F)(F)F)ccc2OC2CCCc3cc(S(=O)(=O)Oc4c(F)c(F)c(F)c(F)c4F)ccc32)CC1
InChIInChI=1S/C33H29F8NO6S/c1-32(2,3)47-31(43)42-13-11-17(12-14-42)22-16-19(33(39,40)41)7-10-24(22)46-23-6-4-5-18-15-20(8-9-21(18)23)49(44,45)48-30-28(37)26(35)25(34)27(36)29(30)38/h7-11,15-16,23H,4-6,12-14H2,1-3H3
InChIKeyXZYHUBUTUFHNHD-UHFFFAOYSA-N
MW719.65 g/mol
LogP8.65
Rot. Bonds6

About 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

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 (PubChem CID 118425518) has the molecular formula C33H29F8NO6S and a molecular weight of 719.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID118425518
Molecular FormulaC33H29F8NO6S
Molecular Weight719.65 g/mol
Exact Mass719.16
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc(C(F)(F)F)ccc2OC2CCCc3cc(S(=O)(=O)Oc4c(F)c(F)c(F)c(F)c4F)ccc32)CC1
InChIInChI=1S/C33H29F8NO6S/c1-32(2,3)47-31(43)42-13-11-17(12-14-42)22-16-19(33(39,40)41)7-10-24(22)46-23-6-4-5-18-15-20(8-9-21(18)23)49(44,45)48-30-28(37)26(35)25(34)27(36)29(30)38/h7-11,15-16,23H,4-6,12-14H2,1-3H3
InChIKeyXZYHUBUTUFHNHD-UHFFFAOYSA-N
XLogP8.65
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.65
LogP ≤ 58.65
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-[5-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 135324950
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
tert-butyl 4-[(5R)-5-[[2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 69257069
tert-butyl 4-(5-fluoro-2,4-dihydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67422663
tert-butyl 4-[2-[2-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 71737520
tert-butyl 4-(4-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130377999
tert-butyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 86687412
tert-butyl 4-(2-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23157130
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
tert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167442337
[4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-oxoazanium
CID 143181570
tert-butyl 4-[2-fluoro-6-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118483528

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC=C(c2cc(C(F)(F)F)ccc2OC2CCCc3cc(S(=O)(=O)Oc4c(F)c(F)c(F)c(F)c4F)ccc32)CC1.
What is the InChIKey of 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?
The InChIKey is XZYHUBUTUFHNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F8NO6S/c1-32(2,3)47-31(43)42-13-11-17(12-14-42)22-16-19(33(39,40)41)7-10-24(22)46-23-6-4-5-18-15-20(8-9-21(18)23)49(44,45)48-30-28(37)26(35)25(34)27(36)29(30)38/h7-11,15-16,23H,4-6,12-14H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 719.65 g/mol, XLogP of 8.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118425518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).