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

C28H24F5N3O2 — CID 67021275

IUPAC2-[(3R)-1-[4-[2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCCN(c2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccc(F)cc3F)cc2)C1
InChIInChI=1S/C28H24F5N3O2/c29-20-9-6-19(24(30)14-20)16-36-27(22-4-1-5-23(26(22)34-36)28(31,32)33)18-7-10-21(11-8-18)35-12-2-3-17(15-35)13-25(37)38/h1,4-11,14,17H,2-3,12-13,15-16H2,(H,37,38)/t17-/m1/s1
InChIKeyYFSKEPVNDSKFAN-QGZVFWFLSA-N
MW529.51 g/mol
LogP6.74
Rot. Bonds6

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

2-[(3R)-1-[4-[2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-3-yl]acetic acid (PubChem CID 67021275) has the molecular formula C28H24F5N3O2 and a molecular weight of 529.51 g/mol. Its IUPAC name is 2-[(3R)-1-[4-[2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-1-[4-[2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-3-yl]acetic acid
PubChem CID67021275
Molecular FormulaC28H24F5N3O2
Molecular Weight529.51 g/mol
Exact Mass529.18
IUPAC Name2-[(3R)-1-[4-[2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCCN(c2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccc(F)cc3F)cc2)C1
InChIInChI=1S/C28H24F5N3O2/c29-20-9-6-19(24(30)14-20)16-36-27(22-4-1-5-23(26(22)34-36)28(31,32)33)18-7-10-21(11-8-18)35-12-2-3-17(15-35)13-25(37)38/h1,4-11,14,17H,2-3,12-13,15-16H2,(H,37,38)/t17-/m1/s1
InChIKeyYFSKEPVNDSKFAN-QGZVFWFLSA-N
XLogP6.74
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.51
LogP ≤ 56.74
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-[2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-1-[4-[2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-3-yl]acetic acid (CID 67021275) is 2-[(3R)-1-[4-[2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-1-[4-[2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-1-[4-[2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-3-yl]acetic acid is O=C(O)C[C@H]1CCCN(c2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccc(F)cc3F)cc2)C1.
What is the InChIKey of 2-[(3R)-1-[4-[2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-3-yl]acetic acid?
The InChIKey is YFSKEPVNDSKFAN-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H24F5N3O2/c29-20-9-6-19(24(30)14-20)16-36-27(22-4-1-5-23(26(22)34-36)28(31,32)33)18-7-10-21(11-8-18)35-12-2-3-17(15-35)13-25(37)38/h1,4-11,14,17H,2-3,12-13,15-16H2,(H,37,38)/t17-/m1/s1.
What are the key properties of 2-[(3R)-1-[4-[2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-3-yl]acetic acid?
2-[(3R)-1-[4-[2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-3-yl]acetic acid has a molecular weight of 529.51 g/mol, XLogP of 6.74, 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-[2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 67021275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).