8-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]-1,4-dioxa-8-azaspiro[4.5]decane

C28H23F6N3O2 — CID 11663947

IUPAC8-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESFc1cc(F)c(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc(N3CCC4(CC3)OCCO4)cc2)c(F)c1
InChIInChI=1S/C28H23F6N3O2/c29-18-14-23(30)21(24(31)15-18)16-37-26(20-2-1-3-22(25(20)35-37)28(32,33)34)17-4-6-19(7-5-17)36-10-8-27(9-11-36)38-12-13-39-27/h1-7,14-15H,8-13,16H2
InChIKeyQRDQBFULUZLBRB-UHFFFAOYSA-N
MW547.50 g/mol
LogP6.53
Rot. Bonds4

About 8-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]-1,4-dioxa-8-azaspiro[4.5]decane

8-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 11663947) has the molecular formula C28H23F6N3O2 and a molecular weight of 547.50 g/mol. Its IUPAC name is 8-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID11663947
Molecular FormulaC28H23F6N3O2
Molecular Weight547.50 g/mol
Exact Mass547.17
IUPAC Name8-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESFc1cc(F)c(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc(N3CCC4(CC3)OCCO4)cc2)c(F)c1
InChIInChI=1S/C28H23F6N3O2/c29-18-14-23(30)21(24(31)15-18)16-37-26(20-2-1-3-22(25(20)35-37)28(32,33)34)17-4-6-19(7-5-17)36-10-8-27(9-11-36)38-12-13-39-27/h1-7,14-15H,8-13,16H2
InChIKeyQRDQBFULUZLBRB-UHFFFAOYSA-N
XLogP6.53
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.50
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]-1,4-dioxa-8-azaspiro[4.5]decane (CID 11663947) is 8-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]-1,4-dioxa-8-azaspiro[4.5]decane is Fc1cc(F)c(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc(N3CCC4(CC3)OCCO4)cc2)c(F)c1.
What is the InChIKey of 8-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is QRDQBFULUZLBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F6N3O2/c29-18-14-23(30)21(24(31)15-18)16-37-26(20-2-1-3-22(25(20)35-37)28(32,33)34)17-4-6-19(7-5-17)36-10-8-27(9-11-36)38-12-13-39-27/h1-7,14-15H,8-13,16H2.
What are the key properties of 8-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]-1,4-dioxa-8-azaspiro[4.5]decane?
8-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 547.50 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 11663947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).