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

C26H30F3N3O3 — CID 90151568

IUPAC2-[(3S,4S)-2-[4-[1-(3-ethylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCCc1cccc(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)c1
InChIInChI=1S/C26H30F3N3O3/c1-3-18-5-4-6-20(15-18)31-13-11-22(12-14-31)35-21-9-7-19(8-10-21)32-23(16-24(33)34)17(2)25(30-32)26(27,28)29/h4-10,15,17,22-23H,3,11-14,16H2,1-2H3,(H,33,34)/t17-,23-/m0/s1
InChIKeyGGQJDBOKWQUBOZ-SBUREZEXSA-N
MW489.54 g/mol
LogP5.51
Rot. Bonds7

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

2-[(3S,4S)-2-[4-[1-(3-ethylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 90151568) has the molecular formula C26H30F3N3O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is 2-[(3S,4S)-2-[4-[1-(3-ethylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-2-[4-[1-(3-ethylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
PubChem CID90151568
Molecular FormulaC26H30F3N3O3
Molecular Weight489.54 g/mol
Exact Mass489.22
IUPAC Name2-[(3S,4S)-2-[4-[1-(3-ethylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCCc1cccc(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)c1
InChIInChI=1S/C26H30F3N3O3/c1-3-18-5-4-6-20(15-18)31-13-11-22(12-14-31)35-21-9-7-19(8-10-21)32-23(16-24(33)34)17(2)25(30-32)26(27,28)29/h4-10,15,17,22-23H,3,11-14,16H2,1-2H3,(H,33,34)/t17-,23-/m0/s1
InChIKeyGGQJDBOKWQUBOZ-SBUREZEXSA-N
XLogP5.51
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-2-[4-[1-(3-ethylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4S)-2-[4-[1-(3-ethylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (CID 90151568) is 2-[(3S,4S)-2-[4-[1-(3-ethylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S)-2-[4-[1-(3-ethylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S)-2-[4-[1-(3-ethylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is CCc1cccc(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)c1.
What is the InChIKey of 2-[(3S,4S)-2-[4-[1-(3-ethylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The InChIKey is GGQJDBOKWQUBOZ-SBUREZEXSA-N. The full InChI is InChI=1S/C26H30F3N3O3/c1-3-18-5-4-6-20(15-18)31-13-11-22(12-14-31)35-21-9-7-19(8-10-21)32-23(16-24(33)34)17(2)25(30-32)26(27,28)29/h4-10,15,17,22-23H,3,11-14,16H2,1-2H3,(H,33,34)/t17-,23-/m0/s1.
What are the key properties of 2-[(3S,4S)-2-[4-[1-(3-ethylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
2-[(3S,4S)-2-[4-[1-(3-ethylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 489.54 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-2-[4-[1-(3-ethylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 90151568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).