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

C27H32F3N3O4 — CID 134153148

IUPAC2-[(3S,4S)-2-[4-[(3R,4R)-1-(5-methoxy-2-methylphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCOc1ccc(C)c(N2CC[C@@H](Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c1
InChIInChI=1S/C27H32F3N3O4/c1-16-5-8-21(36-4)13-22(16)32-12-11-24(17(2)15-32)37-20-9-6-19(7-10-20)33-23(14-25(34)35)18(3)26(31-33)27(28,29)30/h5-10,13,17-18,23-24H,11-12,14-15H2,1-4H3,(H,34,35)/t17-,18+,23+,24-/m1/s1
InChIKeyUSJRRCUGLNFBCY-HJOCRKTISA-N
MW519.56 g/mol
LogP5.52
Rot. Bonds7

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

2-[(3S,4S)-2-[4-[(3R,4R)-1-(5-methoxy-2-methylphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 134153148) has the molecular formula C27H32F3N3O4 and a molecular weight of 519.56 g/mol. Its IUPAC name is 2-[(3S,4S)-2-[4-[(3R,4R)-1-(5-methoxy-2-methylphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-2-[4-[(3R,4R)-1-(5-methoxy-2-methylphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
PubChem CID134153148
Molecular FormulaC27H32F3N3O4
Molecular Weight519.56 g/mol
Exact Mass519.23
IUPAC Name2-[(3S,4S)-2-[4-[(3R,4R)-1-(5-methoxy-2-methylphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCOc1ccc(C)c(N2CC[C@@H](Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c1
InChIInChI=1S/C27H32F3N3O4/c1-16-5-8-21(36-4)13-22(16)32-12-11-24(17(2)15-32)37-20-9-6-19(7-10-20)33-23(14-25(34)35)18(3)26(31-33)27(28,29)30/h5-10,13,17-18,23-24H,11-12,14-15H2,1-4H3,(H,34,35)/t17-,18+,23+,24-/m1/s1
InChIKeyUSJRRCUGLNFBCY-HJOCRKTISA-N
XLogP5.52
TPSA74.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.56
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3S,4S)-2-[4-[(3R,4R)-1-(5-methoxy-2-methylphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-2-[4-[(3R,4R)-1-(5-methoxy-2-methylphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4S)-2-[4-[(3R,4R)-1-(5-methoxy-2-methylphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (CID 134153148) is 2-[(3S,4S)-2-[4-[(3R,4R)-1-(5-methoxy-2-methylphenyl)-3-methylpiperidin-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-[(3R,4R)-1-(5-methoxy-2-methylphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S)-2-[4-[(3R,4R)-1-(5-methoxy-2-methylphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is COc1ccc(C)c(N2CC[C@@H](Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c1.
What is the InChIKey of 2-[(3S,4S)-2-[4-[(3R,4R)-1-(5-methoxy-2-methylphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The InChIKey is USJRRCUGLNFBCY-HJOCRKTISA-N. The full InChI is InChI=1S/C27H32F3N3O4/c1-16-5-8-21(36-4)13-22(16)32-12-11-24(17(2)15-32)37-20-9-6-19(7-10-20)33-23(14-25(34)35)18(3)26(31-33)27(28,29)30/h5-10,13,17-18,23-24H,11-12,14-15H2,1-4H3,(H,34,35)/t17-,18+,23+,24-/m1/s1.
What are the key properties of 2-[(3S,4S)-2-[4-[(3R,4R)-1-(5-methoxy-2-methylphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
2-[(3S,4S)-2-[4-[(3R,4R)-1-(5-methoxy-2-methylphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 519.56 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-2-[4-[(3R,4R)-1-(5-methoxy-2-methylphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 134153148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).