2-methyl-5-[[(3R)-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-1,3-thiazole

C20H21F3N4OS — CID 125013232

IUPAC2-methyl-5-[[(3R)-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-1,3-thiazole
SMILESCc1ncc(CN2CC[C@@H](c3cc(COc4cccc(C(F)(F)F)c4)[nH]n3)C2)s1
InChIInChI=1S/C20H21F3N4OS/c1-13-24-9-18(29-13)11-27-6-5-14(10-27)19-8-16(25-26-19)12-28-17-4-2-3-15(7-17)20(21,22)23/h2-4,7-9,14H,5-6,10-12H2,1H3,(H,25,26)/t14-/m1/s1
InChIKeyWDVGHAOBAOBDRU-CQSZACIVSA-N
MW422.48 g/mol
LogP4.76
Rot. Bonds6

About 2-methyl-5-[[(3R)-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-1,3-thiazole

2-methyl-5-[[(3R)-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-1,3-thiazole (PubChem CID 125013232) has the molecular formula C20H21F3N4OS and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-methyl-5-[[(3R)-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-5-[[(3R)-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-1,3-thiazole
PubChem CID125013232
Molecular FormulaC20H21F3N4OS
Molecular Weight422.48 g/mol
Exact Mass422.14
IUPAC Name2-methyl-5-[[(3R)-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-1,3-thiazole
SMILESCc1ncc(CN2CC[C@@H](c3cc(COc4cccc(C(F)(F)F)c4)[nH]n3)C2)s1
InChIInChI=1S/C20H21F3N4OS/c1-13-24-9-18(29-13)11-27-6-5-14(10-27)19-8-16(25-26-19)12-28-17-4-2-3-15(7-17)20(21,22)23/h2-4,7-9,14H,5-6,10-12H2,1H3,(H,25,26)/t14-/m1/s1
InChIKeyWDVGHAOBAOBDRU-CQSZACIVSA-N
XLogP4.76
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[(3R)-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-methyl-5-[[(3R)-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-1,3-thiazole (CID 125013232) is 2-methyl-5-[[(3R)-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-5-[[(3R)-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-methyl-5-[[(3R)-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-1,3-thiazole is Cc1ncc(CN2CC[C@@H](c3cc(COc4cccc(C(F)(F)F)c4)[nH]n3)C2)s1.
What is the InChIKey of 2-methyl-5-[[(3R)-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is WDVGHAOBAOBDRU-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21F3N4OS/c1-13-24-9-18(29-13)11-27-6-5-14(10-27)19-8-16(25-26-19)12-28-17-4-2-3-15(7-17)20(21,22)23/h2-4,7-9,14H,5-6,10-12H2,1H3,(H,25,26)/t14-/m1/s1.
What are the key properties of 2-methyl-5-[[(3R)-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-1,3-thiazole?
2-methyl-5-[[(3R)-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 422.48 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[(3R)-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 125013232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).