2-[2-[4-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

C23H24ClF3N4O3 — CID 75203002

IUPAC2-[2-[4-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCC1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4ncccc4Cl)CC3)cc2)C1CC(=O)O
InChIInChI=1S/C23H24ClF3N4O3/c1-14-19(13-20(32)33)31(29-21(14)23(25,26)27)15-4-6-16(7-5-15)34-17-8-11-30(12-9-17)22-18(24)3-2-10-28-22/h2-7,10,14,17,19H,8-9,11-13H2,1H3,(H,32,33)
InChIKeyIMJVYTZFOQRYCY-UHFFFAOYSA-N
MW496.92 g/mol
LogP5.00
Rot. Bonds6

About 2-[2-[4-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

2-[2-[4-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 75203002) has the molecular formula C23H24ClF3N4O3 and a molecular weight of 496.92 g/mol. Its IUPAC name is 2-[2-[4-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
PubChem CID75203002
Molecular FormulaC23H24ClF3N4O3
Molecular Weight496.92 g/mol
Exact Mass496.15
IUPAC Name2-[2-[4-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCC1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4ncccc4Cl)CC3)cc2)C1CC(=O)O
InChIInChI=1S/C23H24ClF3N4O3/c1-14-19(13-20(32)33)31(29-21(14)23(25,26)27)15-4-6-16(7-5-15)34-17-8-11-30(12-9-17)22-18(24)3-2-10-28-22/h2-7,10,14,17,19H,8-9,11-13H2,1H3,(H,32,33)
InChIKeyIMJVYTZFOQRYCY-UHFFFAOYSA-N
XLogP5.00
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.92
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The IUPAC name of 2-[2-[4-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (CID 75203002) is 2-[2-[4-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[2-[4-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is CC1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4ncccc4Cl)CC3)cc2)C1CC(=O)O.
What is the InChIKey of 2-[2-[4-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The InChIKey is IMJVYTZFOQRYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N4O3/c1-14-19(13-20(32)33)31(29-21(14)23(25,26)27)15-4-6-16(7-5-15)34-17-8-11-30(12-9-17)22-18(24)3-2-10-28-22/h2-7,10,14,17,19H,8-9,11-13H2,1H3,(H,32,33).
What are the key properties of 2-[2-[4-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
2-[2-[4-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 496.92 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 75203002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).