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

C25H27ClF3N3O3 — CID 123939692

IUPAC2-[2-[4-[1-(2-chloro-5-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCc1ccc(Cl)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)C(C)C4CC(=O)O)cc3)CC2)c1
InChIInChI=1S/C25H27ClF3N3O3/c1-15-3-8-20(26)22(13-15)31-11-9-19(10-12-31)35-18-6-4-17(5-7-18)32-21(14-23(33)34)16(2)24(30-32)25(27,28)29/h3-8,13,16,19,21H,9-12,14H2,1-2H3,(H,33,34)
InChIKeyLDEMUVRKIAJJIT-UHFFFAOYSA-N
MW509.96 g/mol
LogP5.91
Rot. Bonds6

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

2-[2-[4-[1-(2-chloro-5-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 123939692) has the molecular formula C25H27ClF3N3O3 and a molecular weight of 509.96 g/mol. Its IUPAC name is 2-[2-[4-[1-(2-chloro-5-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[1-(2-chloro-5-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
PubChem CID123939692
Molecular FormulaC25H27ClF3N3O3
Molecular Weight509.96 g/mol
Exact Mass509.17
IUPAC Name2-[2-[4-[1-(2-chloro-5-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCc1ccc(Cl)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)C(C)C4CC(=O)O)cc3)CC2)c1
InChIInChI=1S/C25H27ClF3N3O3/c1-15-3-8-20(26)22(13-15)31-11-9-19(10-12-31)35-18-6-4-17(5-7-18)32-21(14-23(33)34)16(2)24(30-32)25(27,28)29/h3-8,13,16,19,21H,9-12,14H2,1-2H3,(H,33,34)
InChIKeyLDEMUVRKIAJJIT-UHFFFAOYSA-N
XLogP5.91
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.96
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[4-[1-(2-chloro-5-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-(2-chlorophenyl)-4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidine
CID 144629872
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
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
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-[4-methyl-2-[4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 122636195
2-[(3S)-2-[4-[1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde
CID 144629929
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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[1-(2-chloro-5-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The IUPAC name of 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) is 2-[2-[4-[1-(2-chloro-5-methylphenyl)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-chloro-5-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[2-[4-[1-(2-chloro-5-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is Cc1ccc(Cl)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-chloro-5-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The InChIKey is LDEMUVRKIAJJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N3O3/c1-15-3-8-20(26)22(13-15)31-11-9-19(10-12-31)35-18-6-4-17(5-7-18)32-21(14-23(33)34)16(2)24(30-32)25(27,28)29/h3-8,13,16,19,21H,9-12,14H2,1-2H3,(H,33,34).
What are the key properties of 2-[2-[4-[1-(2-chloro-5-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
2-[2-[4-[1-(2-chloro-5-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 509.96 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[1-(2-chloro-5-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 123939692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).