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

C25H28F3N3O3 — CID 90151428

IUPAC2-[(3S,4S)-4-methyl-2-[4-[1-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCc1ccccc1N1CCC(Oc2ccc(N3N=C(C(F)(F)F)[C@@H](C)[C@@H]3CC(=O)O)cc2)CC1
InChIInChI=1S/C25H28F3N3O3/c1-16-5-3-4-6-21(16)30-13-11-20(12-14-30)34-19-9-7-18(8-10-19)31-22(15-23(32)33)17(2)24(29-31)25(26,27)28/h3-10,17,20,22H,11-15H2,1-2H3,(H,32,33)/t17-,22-/m0/s1
InChIKeyRRRXLETVDBFLOI-JTSKRJEESA-N
MW475.51 g/mol
LogP5.26
Rot. Bonds6

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

2-[(3S,4S)-4-methyl-2-[4-[1-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 90151428) has the molecular formula C25H28F3N3O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is 2-[(3S,4S)-4-methyl-2-[4-[1-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-4-methyl-2-[4-[1-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
PubChem CID90151428
Molecular FormulaC25H28F3N3O3
Molecular Weight475.51 g/mol
Exact Mass475.21
IUPAC Name2-[(3S,4S)-4-methyl-2-[4-[1-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCc1ccccc1N1CCC(Oc2ccc(N3N=C(C(F)(F)F)[C@@H](C)[C@@H]3CC(=O)O)cc2)CC1
InChIInChI=1S/C25H28F3N3O3/c1-16-5-3-4-6-21(16)30-13-11-20(12-14-30)34-19-9-7-18(8-10-19)31-22(15-23(32)33)17(2)24(29-31)25(26,27)28/h3-10,17,20,22H,11-15H2,1-2H3,(H,32,33)/t17-,22-/m0/s1
InChIKeyRRRXLETVDBFLOI-JTSKRJEESA-N
XLogP5.26
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-methyl-2-[4-[1-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The IUPAC name of 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) is 2-[(3S,4S)-4-methyl-2-[4-[1-(2-methylphenyl)piperidin-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-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S)-4-methyl-2-[4-[1-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is Cc1ccccc1N1CCC(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)-4-methyl-2-[4-[1-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The InChIKey is RRRXLETVDBFLOI-JTSKRJEESA-N. The full InChI is InChI=1S/C25H28F3N3O3/c1-16-5-3-4-6-21(16)30-13-11-20(12-14-30)34-19-9-7-18(8-10-19)31-22(15-23(32)33)17(2)24(29-31)25(26,27)28/h3-10,17,20,22H,11-15H2,1-2H3,(H,32,33)/t17-,22-/m0/s1.
What are the key properties of 2-[(3S,4S)-4-methyl-2-[4-[1-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
2-[(3S,4S)-4-methyl-2-[4-[1-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 475.51 g/mol, XLogP of 5.26, 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-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 90151428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).