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

C26H29F4N3O4 — CID 90151625

IUPAC2-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCCOc1ccc(F)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)c1
InChIInChI=1S/C26H29F4N3O4/c1-3-36-20-8-9-21(27)23(14-20)32-12-10-19(11-13-32)37-18-6-4-17(5-7-18)33-22(15-24(34)35)16(2)25(31-33)26(28,29)30/h4-9,14,16,19,22H,3,10-13,15H2,1-2H3,(H,34,35)/t16-,22-/m0/s1
InChIKeyVUONWOPWXLYFSM-AOMKIAJQSA-N
MW523.53 g/mol
LogP5.49
Rot. Bonds8

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

2-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 90151625) has the molecular formula C26H29F4N3O4 and a molecular weight of 523.53 g/mol. Its IUPAC name is 2-[(3S,4S)-2-[4-[1-(5-ethoxy-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-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
PubChem CID90151625
Molecular FormulaC26H29F4N3O4
Molecular Weight523.53 g/mol
Exact Mass523.21
IUPAC Name2-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCCOc1ccc(F)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)c1
InChIInChI=1S/C26H29F4N3O4/c1-3-36-20-8-9-21(27)23(14-20)32-12-10-19(11-13-32)37-18-6-4-17(5-7-18)33-22(15-24(34)35)16(2)25(31-33)26(28,29)30/h4-9,14,16,19,22H,3,10-13,15H2,1-2H3,(H,34,35)/t16-,22-/m0/s1
InChIKeyVUONWOPWXLYFSM-AOMKIAJQSA-N
XLogP5.49
TPSA74.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.53
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-2-[4-[1-(5-ethoxy-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-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (CID 90151625) is 2-[(3S,4S)-2-[4-[1-(5-ethoxy-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-ethoxy-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-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is CCOc1ccc(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-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The InChIKey is VUONWOPWXLYFSM-AOMKIAJQSA-N. The full InChI is InChI=1S/C26H29F4N3O4/c1-3-36-20-8-9-21(27)23(14-20)32-12-10-19(11-13-32)37-18-6-4-17(5-7-18)33-22(15-24(34)35)16(2)25(31-33)26(28,29)30/h4-9,14,16,19,22H,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-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
2-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 523.53 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 90151625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).