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

C28H23F6N3O2 — CID 86603006

IUPAC2-[(3R)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCCN(c2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3c(F)cc(F)cc3F)cc2)C1
InChIInChI=1S/C28H23F6N3O2/c29-18-12-23(30)21(24(31)13-18)15-37-27(20-4-1-5-22(26(20)35-37)28(32,33)34)17-6-8-19(9-7-17)36-10-2-3-16(14-36)11-25(38)39/h1,4-9,12-13,16H,2-3,10-11,14-15H2,(H,38,39)/t16-/m1/s1
InChIKeyYLYHTASZSVOTHO-MRXNPFEDSA-N
MW547.50 g/mol
LogP6.88
Rot. Bonds6

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

2-[(3R)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-3-yl]acetic acid (PubChem CID 86603006) has the molecular formula C28H23F6N3O2 and a molecular weight of 547.50 g/mol. Its IUPAC name is 2-[(3R)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-3-yl]acetic acid
PubChem CID86603006
Molecular FormulaC28H23F6N3O2
Molecular Weight547.50 g/mol
Exact Mass547.17
IUPAC Name2-[(3R)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCCN(c2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3c(F)cc(F)cc3F)cc2)C1
InChIInChI=1S/C28H23F6N3O2/c29-18-12-23(30)21(24(31)13-18)15-37-27(20-4-1-5-22(26(20)35-37)28(32,33)34)17-6-8-19(9-7-17)36-10-2-3-16(14-36)11-25(38)39/h1,4-9,12-13,16H,2-3,10-11,14-15H2,(H,38,39)/t16-/m1/s1
InChIKeyYLYHTASZSVOTHO-MRXNPFEDSA-N
XLogP6.88
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.50
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-3-yl]acetic acid (CID 86603006) is 2-[(3R)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-3-yl]acetic acid is O=C(O)C[C@H]1CCCN(c2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3c(F)cc(F)cc3F)cc2)C1.
What is the InChIKey of 2-[(3R)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-3-yl]acetic acid?
The InChIKey is YLYHTASZSVOTHO-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H23F6N3O2/c29-18-12-23(30)21(24(31)13-18)15-37-27(20-4-1-5-22(26(20)35-37)28(32,33)34)17-6-8-19(9-7-17)36-10-2-3-16(14-36)11-25(38)39/h1,4-9,12-13,16H,2-3,10-11,14-15H2,(H,38,39)/t16-/m1/s1.
What are the key properties of 2-[(3R)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-3-yl]acetic acid?
2-[(3R)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-3-yl]acetic acid has a molecular weight of 547.50 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 86603006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).