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

C25H27F4N3O4 — CID 75202880

IUPAC2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCOc1ccc(F)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)C(C)C4CC(=O)O)cc3)CC2)c1
InChIInChI=1S/C25H27F4N3O4/c1-15-21(14-23(33)34)32(30-24(15)25(27,28)29)16-3-5-17(6-4-16)36-18-9-11-31(12-10-18)22-13-19(35-2)7-8-20(22)26/h3-8,13,15,18,21H,9-12,14H2,1-2H3,(H,33,34)
InChIKeyBDPNHWBEGPIVNU-UHFFFAOYSA-N
MW509.50 g/mol
LogP5.10
Rot. Bonds7

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

2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 75202880) has the molecular formula C25H27F4N3O4 and a molecular weight of 509.50 g/mol. Its IUPAC name is 2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
PubChem CID75202880
Molecular FormulaC25H27F4N3O4
Molecular Weight509.50 g/mol
Exact Mass509.19
IUPAC Name2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCOc1ccc(F)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)C(C)C4CC(=O)O)cc3)CC2)c1
InChIInChI=1S/C25H27F4N3O4/c1-15-21(14-23(33)34)32(30-24(15)25(27,28)29)16-3-5-17(6-4-16)36-18-9-11-31(12-10-18)22-13-19(35-2)7-8-20(22)26/h3-8,13,15,18,21H,9-12,14H2,1-2H3,(H,33,34)
InChIKeyBDPNHWBEGPIVNU-UHFFFAOYSA-N
XLogP5.10
TPSA74.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.50
LogP ≤ 55.10
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-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The IUPAC name of 2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (CID 75202880) is 2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)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-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is COc1ccc(F)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)C(C)C4CC(=O)O)cc3)CC2)c1.
What is the InChIKey of 2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The InChIKey is BDPNHWBEGPIVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N3O4/c1-15-21(14-23(33)34)32(30-24(15)25(27,28)29)16-3-5-17(6-4-16)36-18-9-11-31(12-10-18)22-13-19(35-2)7-8-20(22)26/h3-8,13,15,18,21H,9-12,14H2,1-2H3,(H,33,34).
What are the key properties of 2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 509.50 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 75202880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).