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

C23H27F3N4O3S — CID 90159758

IUPAC2-[(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
SMILESCc1nc(C)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)s1
InChIInChI=1S/C23H27F3N4O3S/c1-13-19(12-20(31)32)30(28-21(13)23(24,25)26)16-4-6-17(7-5-16)33-18-8-10-29(11-9-18)22-14(2)27-15(3)34-22/h4-7,13,18-19H,8-12H2,1-3H3,(H,31,32)/t13-,19-/m0/s1
InChIKeyWMGSUPWZBPDBLU-DJJJIMSYSA-N
MW496.56 g/mol
LogP5.03
Rot. Bonds6

About 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

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 (PubChem CID 90159758) has the molecular formula C23H27F3N4O3S and a molecular weight of 496.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID90159758
Molecular FormulaC23H27F3N4O3S
Molecular Weight496.56 g/mol
Exact Mass496.18
IUPAC Name2-[(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
SMILESCc1nc(C)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)s1
InChIInChI=1S/C23H27F3N4O3S/c1-13-19(12-20(31)32)30(28-21(13)23(24,25)26)16-4-6-17(7-5-16)33-18-8-10-29(11-9-18)22-14(2)27-15(3)34-22/h4-7,13,18-19H,8-12H2,1-3H3,(H,31,32)/t13-,19-/m0/s1
InChIKeyWMGSUPWZBPDBLU-DJJJIMSYSA-N
XLogP5.03
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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-Methyl-2-[[4-[2-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 59759378
2-[[4-[2-[4-[4-(4-Fluorophenyl)piperazin-1-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59759424
2-[(3S,4S)-4-methyl-2-[4-[1-(1,3-thiazol-2-yl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 77844021
2-[4-Methyl-2-[4-[1-(1,3-thiazol-2-yl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 123153593
2-[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 123211981
2-[(3S)-2-[4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde
CID 144629939

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(C)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)s1.
What is the InChIKey of 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?
The InChIKey is WMGSUPWZBPDBLU-DJJJIMSYSA-N. The full InChI is InChI=1S/C23H27F3N4O3S/c1-13-19(12-20(31)32)30(28-21(13)23(24,25)26)16-4-6-17(7-5-16)33-18-8-10-29(11-9-18)22-14(2)27-15(3)34-22/h4-7,13,18-19H,8-12H2,1-3H3,(H,31,32)/t13-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 496.56 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90159758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).