2-[(3S,4S)-2-[4-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

C25H27F4N3O3 — CID 90151527

IUPAC2-[(3S,4S)-2-[4-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCc1cccc(F)c1N1CCC(Oc2ccc(N3N=C(C(F)(F)F)[C@@H](C)[C@@H]3CC(=O)O)cc2)CC1
InChIInChI=1S/C25H27F4N3O3/c1-15-4-3-5-20(26)23(15)31-12-10-19(11-13-31)35-18-8-6-17(7-9-18)32-21(14-22(33)34)16(2)24(30-32)25(27,28)29/h3-9,16,19,21H,10-14H2,1-2H3,(H,33,34)/t16-,21-/m0/s1
InChIKeyHUQANINOPZFOMT-KKSFZXQISA-N
MW493.50 g/mol
LogP5.40
Rot. Bonds6

About 2-[(3S,4S)-2-[4-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

2-[(3S,4S)-2-[4-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 90151527) has the molecular formula C25H27F4N3O3 and a molecular weight of 493.50 g/mol. Its IUPAC name is 2-[(3S,4S)-2-[4-[1-(2-fluoro-6-methylphenyl)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-fluoro-6-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
PubChem CID90151527
Molecular FormulaC25H27F4N3O3
Molecular Weight493.50 g/mol
Exact Mass493.20
IUPAC Name2-[(3S,4S)-2-[4-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCc1cccc(F)c1N1CCC(Oc2ccc(N3N=C(C(F)(F)F)[C@@H](C)[C@@H]3CC(=O)O)cc2)CC1
InChIInChI=1S/C25H27F4N3O3/c1-15-4-3-5-20(26)23(15)31-12-10-19(11-13-31)35-18-8-6-17(7-9-18)32-21(14-22(33)34)16(2)24(30-32)25(27,28)29/h3-9,16,19,21H,10-14H2,1-2H3,(H,33,34)/t16-,21-/m0/s1
InChIKeyHUQANINOPZFOMT-KKSFZXQISA-N
XLogP5.40
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.50
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-2-[4-[1-(2-fluoro-6-methylphenyl)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-fluoro-6-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (CID 90151527) is 2-[(3S,4S)-2-[4-[1-(2-fluoro-6-methylphenyl)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-fluoro-6-methylphenyl)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-fluoro-6-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is Cc1cccc(F)c1N1CCC(Oc2ccc(N3N=C(C(F)(F)F)[C@@H](C)[C@@H]3CC(=O)O)cc2)CC1.
What is the InChIKey of 2-[(3S,4S)-2-[4-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The InChIKey is HUQANINOPZFOMT-KKSFZXQISA-N. The full InChI is InChI=1S/C25H27F4N3O3/c1-15-4-3-5-20(26)23(15)31-12-10-19(11-13-31)35-18-8-6-17(7-9-18)32-21(14-22(33)34)16(2)24(30-32)25(27,28)29/h3-9,16,19,21H,10-14H2,1-2H3,(H,33,34)/t16-,21-/m0/s1.
What are the key properties of 2-[(3S,4S)-2-[4-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
2-[(3S,4S)-2-[4-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 493.50 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-2-[4-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 90151527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).