1-[6-[5-fluoro-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C29H23F7N4O2 — CID 57331403

IUPAC1-[6-[5-fluoro-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(-c3cc(F)ccc3-c3ccc(C4CCN(CC(F)(F)F)CC4)cc3)n2)c1C(F)(F)F
InChIInChI=1S/C29H23F7N4O2/c30-20-8-9-21(19-6-4-17(5-7-19)18-10-12-39(13-11-18)16-28(31,32)33)22(14-20)24-2-1-3-25(38-24)40-26(29(34,35)36)23(15-37-40)27(41)42/h1-9,14-15,18H,10-13,16H2,(H,41,42)
InChIKeyNRJHCRIOBQACCB-UHFFFAOYSA-N
MW592.52 g/mol
LogP7.20
Rot. Bonds6

About 1-[6-[5-fluoro-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[5-fluoro-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 57331403) has the molecular formula C29H23F7N4O2 and a molecular weight of 592.52 g/mol. Its IUPAC name is 1-[6-[5-fluoro-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[5-fluoro-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID57331403
Molecular FormulaC29H23F7N4O2
Molecular Weight592.52 g/mol
Exact Mass592.17
IUPAC Name1-[6-[5-fluoro-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(-c3cc(F)ccc3-c3ccc(C4CCN(CC(F)(F)F)CC4)cc3)n2)c1C(F)(F)F
InChIInChI=1S/C29H23F7N4O2/c30-20-8-9-21(19-6-4-17(5-7-19)18-10-12-39(13-11-18)16-28(31,32)33)22(14-20)24-2-1-3-25(38-24)40-26(29(34,35)36)23(15-37-40)27(41)42/h1-9,14-15,18H,10-13,16H2,(H,41,42)
InChIKeyNRJHCRIOBQACCB-UHFFFAOYSA-N
XLogP7.20
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.52
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-fluoro-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[5-fluoro-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 57331403) is 1-[6-[5-fluoro-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[5-fluoro-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[5-fluoro-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cccc(-c3cc(F)ccc3-c3ccc(C4CCN(CC(F)(F)F)CC4)cc3)n2)c1C(F)(F)F.
What is the InChIKey of 1-[6-[5-fluoro-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is NRJHCRIOBQACCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F7N4O2/c30-20-8-9-21(19-6-4-17(5-7-19)18-10-12-39(13-11-18)16-28(31,32)33)22(14-20)24-2-1-3-25(38-24)40-26(29(34,35)36)23(15-37-40)27(41)42/h1-9,14-15,18H,10-13,16H2,(H,41,42).
What are the key properties of 1-[6-[5-fluoro-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[5-fluoro-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 592.52 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-fluoro-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 57331403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).