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

C26H29F4N3O3 — CID 90151652

IUPAC2-[(3S,4S)-2-[4-[1-(5-ethyl-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCCc1ccc(F)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)c1
InChIInChI=1S/C26H29F4N3O3/c1-3-17-4-9-21(27)23(14-17)32-12-10-20(11-13-32)36-19-7-5-18(6-8-19)33-22(15-24(34)35)16(2)25(31-33)26(28,29)30/h4-9,14,16,20,22H,3,10-13,15H2,1-2H3,(H,34,35)/t16-,22-/m0/s1
InChIKeyWDNGSOMEBLSPOB-AOMKIAJQSA-N
MW507.53 g/mol
LogP5.65
Rot. Bonds7

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

2-[(3S,4S)-2-[4-[1-(5-ethyl-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 90151652) has the molecular formula C26H29F4N3O3 and a molecular weight of 507.53 g/mol. Its IUPAC name is 2-[(3S,4S)-2-[4-[1-(5-ethyl-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-2-[4-[1-(5-ethyl-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
PubChem CID90151652
Molecular FormulaC26H29F4N3O3
Molecular Weight507.53 g/mol
Exact Mass507.21
IUPAC Name2-[(3S,4S)-2-[4-[1-(5-ethyl-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCCc1ccc(F)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)c1
InChIInChI=1S/C26H29F4N3O3/c1-3-17-4-9-21(27)23(14-17)32-12-10-20(11-13-32)36-19-7-5-18(6-8-19)33-22(15-24(34)35)16(2)25(31-33)26(28,29)30/h4-9,14,16,20,22H,3,10-13,15H2,1-2H3,(H,34,35)/t16-,22-/m0/s1
InChIKeyWDNGSOMEBLSPOB-AOMKIAJQSA-N
XLogP5.65
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.53
LogP ≤ 55.65
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-(5-ethyl-2-fluorophenyl)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-(5-ethyl-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (CID 90151652) is 2-[(3S,4S)-2-[4-[1-(5-ethyl-2-fluorophenyl)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-(5-ethyl-2-fluorophenyl)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-(5-ethyl-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is CCc1ccc(F)c(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-(5-ethyl-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The InChIKey is WDNGSOMEBLSPOB-AOMKIAJQSA-N. The full InChI is InChI=1S/C26H29F4N3O3/c1-3-17-4-9-21(27)23(14-17)32-12-10-20(11-13-32)36-19-7-5-18(6-8-19)33-22(15-24(34)35)16(2)25(31-33)26(28,29)30/h4-9,14,16,20,22H,3,10-13,15H2,1-2H3,(H,34,35)/t16-,22-/m0/s1.
What are the key properties of 2-[(3S,4S)-2-[4-[1-(5-ethyl-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
2-[(3S,4S)-2-[4-[1-(5-ethyl-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 507.53 g/mol, XLogP of 5.65, 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-(5-ethyl-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 90151652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).