4-fluoro-2-[4-(trifluoromethyl)phenyl]benzaldehyde;4-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid

C36H23F8N3O3S — CID 162098543

IUPAC4-fluoro-2-[4-(trifluoromethyl)phenyl]benzaldehyde;4-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(F)cc2-c2ccc(C(F)(F)F)cc2)N=C(c2nccs2)N1.O=Cc1ccc(F)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H15F4N3O2S.C14H8F4O/c1-11-17(21(30)31)18(29-19(28-11)20-27-8-9-32-20)15-7-6-14(23)10-16(15)12-2-4-13(5-3-12)22(24,25)26;15-12-6-3-10(8-19)13(7-12)9-1-4-11(5-2-9)14(16,17)18/h2-10,18H,1H3,(H,28,29)(H,30,31);1-8H
InChIKeyZEONPROQCNGVSN-UHFFFAOYSA-N
MW729.65 g/mol
LogP9.74
Rot. Bonds6

About 4-fluoro-2-[4-(trifluoromethyl)phenyl]benzaldehyde;4-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid

4-fluoro-2-[4-(trifluoromethyl)phenyl]benzaldehyde;4-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 162098543) has the molecular formula C36H23F8N3O3S and a molecular weight of 729.65 g/mol. Its IUPAC name is 4-fluoro-2-[4-(trifluoromethyl)phenyl]benzaldehyde;4-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-2-[4-(trifluoromethyl)phenyl]benzaldehyde;4-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
PubChem CID162098543
Molecular FormulaC36H23F8N3O3S
Molecular Weight729.65 g/mol
Exact Mass729.13
IUPAC Name4-fluoro-2-[4-(trifluoromethyl)phenyl]benzaldehyde;4-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(F)cc2-c2ccc(C(F)(F)F)cc2)N=C(c2nccs2)N1.O=Cc1ccc(F)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H15F4N3O2S.C14H8F4O/c1-11-17(21(30)31)18(29-19(28-11)20-27-8-9-32-20)15-7-6-14(23)10-16(15)12-2-4-13(5-3-12)22(24,25)26;15-12-6-3-10(8-19)13(7-12)9-1-4-11(5-2-9)14(16,17)18/h2-10,18H,1H3,(H,28,29)(H,30,31);1-8H
InChIKeyZEONPROQCNGVSN-UHFFFAOYSA-N
XLogP9.74
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.65
LogP ≤ 59.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[4-(trifluoromethyl)phenyl]benzaldehyde;4-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of 4-fluoro-2-[4-(trifluoromethyl)phenyl]benzaldehyde;4-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid (CID 162098543) is 4-fluoro-2-[4-(trifluoromethyl)phenyl]benzaldehyde;4-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-fluoro-2-[4-(trifluoromethyl)phenyl]benzaldehyde;4-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for 4-fluoro-2-[4-(trifluoromethyl)phenyl]benzaldehyde;4-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid is CC1=C(C(=O)O)C(c2ccc(F)cc2-c2ccc(C(F)(F)F)cc2)N=C(c2nccs2)N1.O=Cc1ccc(F)cc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-fluoro-2-[4-(trifluoromethyl)phenyl]benzaldehyde;4-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?
The InChIKey is ZEONPROQCNGVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N3O2S.C14H8F4O/c1-11-17(21(30)31)18(29-19(28-11)20-27-8-9-32-20)15-7-6-14(23)10-16(15)12-2-4-13(5-3-12)22(24,25)26;15-12-6-3-10(8-19)13(7-12)9-1-4-11(5-2-9)14(16,17)18/h2-10,18H,1H3,(H,28,29)(H,30,31);1-8H.
What are the key properties of 4-fluoro-2-[4-(trifluoromethyl)phenyl]benzaldehyde;4-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?
4-fluoro-2-[4-(trifluoromethyl)phenyl]benzaldehyde;4-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 729.65 g/mol, XLogP of 9.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[4-(trifluoromethyl)phenyl]benzaldehyde;4-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 162098543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).