[1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-yl]methylcarbamic acid

C28H24F6N4O2 — CID 87239149

IUPAC[1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-yl]methylcarbamic acid
SMILESO=C(O)NCC1CCN(c2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3c(F)cc(F)cc3F)cc2)CC1
InChIInChI=1S/C28H24F6N4O2/c29-18-12-23(30)21(24(31)13-18)15-38-26(20-2-1-3-22(25(20)36-38)28(32,33)34)17-4-6-19(7-5-17)37-10-8-16(9-11-37)14-35-27(39)40/h1-7,12-13,16,35H,8-11,14-15H2,(H,39,40)
InChIKeyXNHZPQNARXMCJJ-UHFFFAOYSA-N
MW562.51 g/mol
LogP6.67
Rot. Bonds6

About [1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-yl]methylcarbamic acid

[1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-yl]methylcarbamic acid (PubChem CID 87239149) has the molecular formula C28H24F6N4O2 and a molecular weight of 562.51 g/mol. Its IUPAC name is [1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-yl]methylcarbamic acid
PubChem CID87239149
Molecular FormulaC28H24F6N4O2
Molecular Weight562.51 g/mol
Exact Mass562.18
IUPAC Name[1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-yl]methylcarbamic acid
SMILESO=C(O)NCC1CCN(c2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3c(F)cc(F)cc3F)cc2)CC1
InChIInChI=1S/C28H24F6N4O2/c29-18-12-23(30)21(24(31)13-18)15-38-26(20-2-1-3-22(25(20)36-38)28(32,33)34)17-4-6-19(7-5-17)37-10-8-16(9-11-37)14-35-27(39)40/h1-7,12-13,16,35H,8-11,14-15H2,(H,39,40)
InChIKeyXNHZPQNARXMCJJ-UHFFFAOYSA-N
XLogP6.67
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.51
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-yl]methylcarbamic acid?
The IUPAC name of [1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-yl]methylcarbamic acid (CID 87239149) is [1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-yl]methylcarbamic acid.
What is the SMILES notation for [1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-yl]methylcarbamic acid?
The canonical SMILES for [1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-yl]methylcarbamic acid is O=C(O)NCC1CCN(c2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3c(F)cc(F)cc3F)cc2)CC1.
What is the InChIKey of [1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-yl]methylcarbamic acid?
The InChIKey is XNHZPQNARXMCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6N4O2/c29-18-12-23(30)21(24(31)13-18)15-38-26(20-2-1-3-22(25(20)36-38)28(32,33)34)17-4-6-19(7-5-17)37-10-8-16(9-11-37)14-35-27(39)40/h1-7,12-13,16,35H,8-11,14-15H2,(H,39,40).
What are the key properties of [1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-yl]methylcarbamic acid?
[1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-yl]methylcarbamic acid has a molecular weight of 562.51 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-yl]methylcarbamic acid is sourced from PubChem (CID 87239149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).