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

C24H26F3N3O3 — CID 90151202

IUPAC2-[(3S,4S)-4-methyl-2-[4-(1-phenylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESC[C@@H]1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4ccccc4)CC3)cc2)[C@H]1CC(=O)O
InChIInChI=1S/C24H26F3N3O3/c1-16-21(15-22(31)32)30(28-23(16)24(25,26)27)18-7-9-19(10-8-18)33-20-11-13-29(14-12-20)17-5-3-2-4-6-17/h2-10,16,20-21H,11-15H2,1H3,(H,31,32)/t16-,21-/m0/s1
InChIKeyGKGBKNOYCODZRS-KKSFZXQISA-N
MW461.48 g/mol
LogP4.95
Rot. Bonds6

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

2-[(3S,4S)-4-methyl-2-[4-(1-phenylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 90151202) has the molecular formula C24H26F3N3O3 and a molecular weight of 461.48 g/mol. Its IUPAC name is 2-[(3S,4S)-4-methyl-2-[4-(1-phenylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-4-methyl-2-[4-(1-phenylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
PubChem CID90151202
Molecular FormulaC24H26F3N3O3
Molecular Weight461.48 g/mol
Exact Mass461.19
IUPAC Name2-[(3S,4S)-4-methyl-2-[4-(1-phenylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESC[C@@H]1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4ccccc4)CC3)cc2)[C@H]1CC(=O)O
InChIInChI=1S/C24H26F3N3O3/c1-16-21(15-22(31)32)30(28-23(16)24(25,26)27)18-7-9-19(10-8-18)33-20-11-13-29(14-12-20)17-5-3-2-4-6-17/h2-10,16,20-21H,11-15H2,1H3,(H,31,32)/t16-,21-/m0/s1
InChIKeyGKGBKNOYCODZRS-KKSFZXQISA-N
XLogP4.95
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[4-[4-(3-Methoxyphenyl)-2-methylphenoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 75204006
2-[(2R,4R)-1-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 75204360
2-((4S,5S)-1-(4-((1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl)oxy)phenyl)-4-methyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-yl)acetic acid
CID 77845055
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-[(3S,4S)-2-[4-[1-(3-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151177
2-[(3S,4S)-2-[4-[1-(2-fluoro-5-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151205
2-[(3S,4S)-2-[4-[1-(2-chloro-5-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151222
2-[(3S,4S)-2-[4-[1-(5-chloro-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151297
2-[(3S,4S)-2-[4-[1-(2-chloro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151370
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)-4-methyl-2-[4-[1-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151428
2-[(3S,4S)-2-[4-[1-(2,5-dichlorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151466

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-methyl-2-[4-(1-phenylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4S)-4-methyl-2-[4-(1-phenylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (CID 90151202) is 2-[(3S,4S)-4-methyl-2-[4-(1-phenylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S)-4-methyl-2-[4-(1-phenylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S)-4-methyl-2-[4-(1-phenylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is C[C@@H]1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4ccccc4)CC3)cc2)[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3S,4S)-4-methyl-2-[4-(1-phenylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The InChIKey is GKGBKNOYCODZRS-KKSFZXQISA-N. The full InChI is InChI=1S/C24H26F3N3O3/c1-16-21(15-22(31)32)30(28-23(16)24(25,26)27)18-7-9-19(10-8-18)33-20-11-13-29(14-12-20)17-5-3-2-4-6-17/h2-10,16,20-21H,11-15H2,1H3,(H,31,32)/t16-,21-/m0/s1.
What are the key properties of 2-[(3S,4S)-4-methyl-2-[4-(1-phenylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
2-[(3S,4S)-4-methyl-2-[4-(1-phenylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 461.48 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-methyl-2-[4-(1-phenylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 90151202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).