4-[4-[(3S,4S)-3-(2-methoxy-2-oxoethyl)-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidine-1-carboxylic acid

C20H24F3N3O5 — CID 90159761

IUPAC4-[4-[(3S,4S)-3-(2-methoxy-2-oxoethyl)-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidine-1-carboxylic acid
SMILESCOC(=O)C[C@H]1[C@H](C)C(C(F)(F)F)=NN1c1ccc(OC2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C20H24F3N3O5/c1-12-16(11-17(27)30-2)26(24-18(12)20(21,22)23)13-3-5-14(6-4-13)31-15-7-9-25(10-8-15)19(28)29/h3-6,12,15-16H,7-11H2,1-2H3,(H,28,29)/t12-,16-/m0/s1
InChIKeyGAPFLIGCKKAAGP-LRDDRELGSA-N
MW443.42 g/mol
LogP3.51
Rot. Bonds5

About 4-[4-[(3S,4S)-3-(2-methoxy-2-oxoethyl)-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidine-1-carboxylic acid

4-[4-[(3S,4S)-3-(2-methoxy-2-oxoethyl)-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidine-1-carboxylic acid (PubChem CID 90159761) has the molecular formula C20H24F3N3O5 and a molecular weight of 443.42 g/mol. Its IUPAC name is 4-[4-[(3S,4S)-3-(2-methoxy-2-oxoethyl)-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(3S,4S)-3-(2-methoxy-2-oxoethyl)-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidine-1-carboxylic acid
PubChem CID90159761
Molecular FormulaC20H24F3N3O5
Molecular Weight443.42 g/mol
Exact Mass443.17
IUPAC Name4-[4-[(3S,4S)-3-(2-methoxy-2-oxoethyl)-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidine-1-carboxylic acid
SMILESCOC(=O)C[C@H]1[C@H](C)C(C(F)(F)F)=NN1c1ccc(OC2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C20H24F3N3O5/c1-12-16(11-17(27)30-2)26(24-18(12)20(21,22)23)13-3-5-14(6-4-13)31-15-7-9-25(10-8-15)19(28)29/h3-6,12,15-16H,7-11H2,1-2H3,(H,28,29)/t12-,16-/m0/s1
InChIKeyGAPFLIGCKKAAGP-LRDDRELGSA-N
XLogP3.51
TPSA91.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3S,4S)-3-(2-methoxy-2-oxoethyl)-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[(3S,4S)-3-(2-methoxy-2-oxoethyl)-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidine-1-carboxylic acid (CID 90159761) is 4-[4-[(3S,4S)-3-(2-methoxy-2-oxoethyl)-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[(3S,4S)-3-(2-methoxy-2-oxoethyl)-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[(3S,4S)-3-(2-methoxy-2-oxoethyl)-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidine-1-carboxylic acid is COC(=O)C[C@H]1[C@H](C)C(C(F)(F)F)=NN1c1ccc(OC2CCN(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[4-[(3S,4S)-3-(2-methoxy-2-oxoethyl)-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidine-1-carboxylic acid?
The InChIKey is GAPFLIGCKKAAGP-LRDDRELGSA-N. The full InChI is InChI=1S/C20H24F3N3O5/c1-12-16(11-17(27)30-2)26(24-18(12)20(21,22)23)13-3-5-14(6-4-13)31-15-7-9-25(10-8-15)19(28)29/h3-6,12,15-16H,7-11H2,1-2H3,(H,28,29)/t12-,16-/m0/s1.
What are the key properties of 4-[4-[(3S,4S)-3-(2-methoxy-2-oxoethyl)-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidine-1-carboxylic acid?
4-[4-[(3S,4S)-3-(2-methoxy-2-oxoethyl)-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidine-1-carboxylic acid has a molecular weight of 443.42 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3S,4S)-3-(2-methoxy-2-oxoethyl)-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 90159761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).