ethyl 2-[4-[[4-(4-fluorophenoxy)-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate

C25H25F4N3O5S — CID 66782367

IUPACethyl 2-[4-[[4-(4-fluorophenoxy)-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCCC2N(C)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C25H25F4N3O5S/c1-3-36-24(33)15-32-22-6-4-5-21(19(22)14-30-32)31(2)38(34,35)18-11-12-23(20(13-18)25(27,28)29)37-17-9-7-16(26)8-10-17/h7-14,21H,3-6,15H2,1-2H3
InChIKeyVJRITLAALTWDAM-UHFFFAOYSA-N
MW555.55 g/mol
LogP5.09
Rot. Bonds8

About ethyl 2-[4-[[4-(4-fluorophenoxy)-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate

ethyl 2-[4-[[4-(4-fluorophenoxy)-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (PubChem CID 66782367) has the molecular formula C25H25F4N3O5S and a molecular weight of 555.55 g/mol. Its IUPAC name is ethyl 2-[4-[[4-(4-fluorophenoxy)-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[4-(4-fluorophenoxy)-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
PubChem CID66782367
Molecular FormulaC25H25F4N3O5S
Molecular Weight555.55 g/mol
Exact Mass555.15
IUPAC Nameethyl 2-[4-[[4-(4-fluorophenoxy)-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCCC2N(C)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C25H25F4N3O5S/c1-3-36-24(33)15-32-22-6-4-5-21(19(22)14-30-32)31(2)38(34,35)18-11-12-23(20(13-18)25(27,28)29)37-17-9-7-16(26)8-10-17/h7-14,21H,3-6,15H2,1-2H3
InChIKeyVJRITLAALTWDAM-UHFFFAOYSA-N
XLogP5.09
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.55
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[4-(4-fluorophenoxy)-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[4-(4-fluorophenoxy)-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (CID 66782367) is ethyl 2-[4-[[4-(4-fluorophenoxy)-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[4-(4-fluorophenoxy)-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[4-(4-fluorophenoxy)-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is CCOC(=O)Cn1ncc2c1CCCC2N(C)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[4-[[4-(4-fluorophenoxy)-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The InChIKey is VJRITLAALTWDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N3O5S/c1-3-36-24(33)15-32-22-6-4-5-21(19(22)14-30-32)31(2)38(34,35)18-11-12-23(20(13-18)25(27,28)29)37-17-9-7-16(26)8-10-17/h7-14,21H,3-6,15H2,1-2H3.
What are the key properties of ethyl 2-[4-[[4-(4-fluorophenoxy)-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
ethyl 2-[4-[[4-(4-fluorophenoxy)-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate has a molecular weight of 555.55 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[4-(4-fluorophenoxy)-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is sourced from PubChem (CID 66782367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).