methyl 4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1H-pyrimidine-5-carboxylate

C22H22F4N4O2S — CID 155565296

IUPACmethyl 4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCC(C(F)(F)F)C2)NC(c2nccs2)=NC1(C)c1ccc(F)cc1
InChIInChI=1S/C22H22F4N4O2S/c1-21(13-3-5-15(23)6-4-13)17(20(31)32-2)16(28-18(29-21)19-27-8-10-33-19)12-30-9-7-14(11-30)22(24,25)26/h3-6,8,10,14H,7,9,11-12H2,1-2H3,(H,28,29)
InChIKeyZXLGHUIYFBKDDO-UHFFFAOYSA-N
MW482.50 g/mol
LogP3.86
Rot. Bonds5

About methyl 4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1H-pyrimidine-5-carboxylate

methyl 4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1H-pyrimidine-5-carboxylate (PubChem CID 155565296) has the molecular formula C22H22F4N4O2S and a molecular weight of 482.50 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1H-pyrimidine-5-carboxylate
PubChem CID155565296
Molecular FormulaC22H22F4N4O2S
Molecular Weight482.50 g/mol
Exact Mass482.14
IUPAC Namemethyl 4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCC(C(F)(F)F)C2)NC(c2nccs2)=NC1(C)c1ccc(F)cc1
InChIInChI=1S/C22H22F4N4O2S/c1-21(13-3-5-15(23)6-4-13)17(20(31)32-2)16(28-18(29-21)19-27-8-10-33-19)12-30-9-7-14(11-30)22(24,25)26/h3-6,8,10,14H,7,9,11-12H2,1-2H3,(H,28,29)
InChIKeyZXLGHUIYFBKDDO-UHFFFAOYSA-N
XLogP3.86
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1H-pyrimidine-5-carboxylate (CID 155565296) is methyl 4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCC(C(F)(F)F)C2)NC(c2nccs2)=NC1(C)c1ccc(F)cc1.
What is the InChIKey of methyl 4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1H-pyrimidine-5-carboxylate?
The InChIKey is ZXLGHUIYFBKDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4O2S/c1-21(13-3-5-15(23)6-4-13)17(20(31)32-2)16(28-18(29-21)19-27-8-10-33-19)12-30-9-7-14(11-30)22(24,25)26/h3-6,8,10,14H,7,9,11-12H2,1-2H3,(H,28,29).
What are the key properties of methyl 4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1H-pyrimidine-5-carboxylate?
methyl 4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1H-pyrimidine-5-carboxylate has a molecular weight of 482.50 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 155565296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).