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

C24H27F3N4O4 — CID 123420051

IUPAC2-[2-[4-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCOc1cc(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)C(C)C4CC(=O)O)cc3)CC2)ccn1
InChIInChI=1S/C24H27F3N4O4/c1-15-20(14-22(32)33)31(29-23(15)24(25,26)27)16-3-5-18(6-4-16)35-19-8-11-30(12-9-19)17-7-10-28-21(13-17)34-2/h3-7,10,13,15,19-20H,8-9,11-12,14H2,1-2H3,(H,32,33)
InChIKeyVOIULOJNMWHPNU-UHFFFAOYSA-N
MW492.50 g/mol
LogP4.36
Rot. Bonds7

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

2-[2-[4-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 123420051) has the molecular formula C24H27F3N4O4 and a molecular weight of 492.50 g/mol. Its IUPAC name is 2-[2-[4-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
PubChem CID123420051
Molecular FormulaC24H27F3N4O4
Molecular Weight492.50 g/mol
Exact Mass492.20
IUPAC Name2-[2-[4-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCOc1cc(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)C(C)C4CC(=O)O)cc3)CC2)ccn1
InChIInChI=1S/C24H27F3N4O4/c1-15-20(14-22(32)33)31(29-23(15)24(25,26)27)16-3-5-18(6-4-16)35-19-8-11-30(12-9-19)17-7-10-28-21(13-17)34-2/h3-7,10,13,15,19-20H,8-9,11-12,14H2,1-2H3,(H,32,33)
InChIKeyVOIULOJNMWHPNU-UHFFFAOYSA-N
XLogP4.36
TPSA87.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[4-[1-(2-chloro-5-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 123939692
2-[(3S,4S)-2-[4-[1-(2-chloro-5-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151400
2-[(3S,4S)-2-[4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90159758
2-[(3S,4S)-2-[4-[1-(2-fluoro-5-propan-2-ylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90150977
4-[4-[(3S,4S)-3-(2-methoxy-2-oxoethyl)-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidine-1-carboxylic acid
CID 90159761
2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-3-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 123879660
2-[4-methyl-2-[4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 122636195
ethane;4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]-1-(3-fluorophenyl)piperidine
CID 144629856
3-[4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidin-1-yl]pyridine
CID 144629859
2-[(3S,4S)-2-[4-[(3S,4R)-1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151026
2-[2-[4-[1-(5-chloro-2-ethoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 75203129
2-[(3S,4S)-2-[4-[[3-(3-methoxyphenyl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 122609099

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The IUPAC name of 2-[2-[4-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (CID 123420051) is 2-[2-[4-[1-(2-methoxy-4-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-(2-methoxy-4-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[2-[4-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is COc1cc(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)C(C)C4CC(=O)O)cc3)CC2)ccn1.
What is the InChIKey of 2-[2-[4-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The InChIKey is VOIULOJNMWHPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O4/c1-15-20(14-22(32)33)31(29-23(15)24(25,26)27)16-3-5-18(6-4-16)35-19-8-11-30(12-9-19)17-7-10-28-21(13-17)34-2/h3-7,10,13,15,19-20H,8-9,11-12,14H2,1-2H3,(H,32,33).
What are the key properties of 2-[2-[4-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
2-[2-[4-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 492.50 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 123420051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).