4-N-cyclobutyl-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-N-(2-hydroxy-2-methylpropyl)-4-N-methyl-1,3-thiazole-2,4-dicarboxamide

C23H23Cl2F6N3O4S — CID 121307922

IUPAC4-N-cyclobutyl-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-N-(2-hydroxy-2-methylpropyl)-4-N-methyl-1,3-thiazole-2,4-dicarboxamide
SMILESCN(C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(Cl)c1Cl)C1CCC1
InChIInChI=1S/C23H23Cl2F6N3O4S/c1-20(2,37)9-32-17(35)18-33-15(19(36)34(3)10-5-4-6-10)16(39-18)11-7-8-12(14(25)13(11)24)21(38,22(26,27)28)23(29,30)31/h7-8,10,37-38H,4-6,9H2,1-3H3,(H,32,35)
InChIKeyOAGAIQVHCFYVBR-UHFFFAOYSA-N
MW622.42 g/mol
LogP5.55
Rot. Bonds7

About 4-N-cyclobutyl-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-N-(2-hydroxy-2-methylpropyl)-4-N-methyl-1,3-thiazole-2,4-dicarboxamide

4-N-cyclobutyl-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-N-(2-hydroxy-2-methylpropyl)-4-N-methyl-1,3-thiazole-2,4-dicarboxamide (PubChem CID 121307922) has the molecular formula C23H23Cl2F6N3O4S and a molecular weight of 622.42 g/mol. Its IUPAC name is 4-N-cyclobutyl-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-N-(2-hydroxy-2-methylpropyl)-4-N-methyl-1,3-thiazole-2,4-dicarboxamide.

Molecular Properties

Compound Name4-N-cyclobutyl-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-N-(2-hydroxy-2-methylpropyl)-4-N-methyl-1,3-thiazole-2,4-dicarboxamide
PubChem CID121307922
Molecular FormulaC23H23Cl2F6N3O4S
Molecular Weight622.42 g/mol
Exact Mass621.07
IUPAC Name4-N-cyclobutyl-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-N-(2-hydroxy-2-methylpropyl)-4-N-methyl-1,3-thiazole-2,4-dicarboxamide
SMILESCN(C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(Cl)c1Cl)C1CCC1
InChIInChI=1S/C23H23Cl2F6N3O4S/c1-20(2,37)9-32-17(35)18-33-15(19(36)34(3)10-5-4-6-10)16(39-18)11-7-8-12(14(25)13(11)24)21(38,22(26,27)28)23(29,30)31/h7-8,10,37-38H,4-6,9H2,1-3H3,(H,32,35)
InChIKeyOAGAIQVHCFYVBR-UHFFFAOYSA-N
XLogP5.55
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.42
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclobutyl-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-N-(2-hydroxy-2-methylpropyl)-4-N-methyl-1,3-thiazole-2,4-dicarboxamide?
The IUPAC name of 4-N-cyclobutyl-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-N-(2-hydroxy-2-methylpropyl)-4-N-methyl-1,3-thiazole-2,4-dicarboxamide (CID 121307922) is 4-N-cyclobutyl-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-N-(2-hydroxy-2-methylpropyl)-4-N-methyl-1,3-thiazole-2,4-dicarboxamide.
What is the SMILES notation for 4-N-cyclobutyl-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-N-(2-hydroxy-2-methylpropyl)-4-N-methyl-1,3-thiazole-2,4-dicarboxamide?
The canonical SMILES for 4-N-cyclobutyl-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-N-(2-hydroxy-2-methylpropyl)-4-N-methyl-1,3-thiazole-2,4-dicarboxamide is CN(C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(Cl)c1Cl)C1CCC1.
What is the InChIKey of 4-N-cyclobutyl-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-N-(2-hydroxy-2-methylpropyl)-4-N-methyl-1,3-thiazole-2,4-dicarboxamide?
The InChIKey is OAGAIQVHCFYVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2F6N3O4S/c1-20(2,37)9-32-17(35)18-33-15(19(36)34(3)10-5-4-6-10)16(39-18)11-7-8-12(14(25)13(11)24)21(38,22(26,27)28)23(29,30)31/h7-8,10,37-38H,4-6,9H2,1-3H3,(H,32,35).
What are the key properties of 4-N-cyclobutyl-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-N-(2-hydroxy-2-methylpropyl)-4-N-methyl-1,3-thiazole-2,4-dicarboxamide?
4-N-cyclobutyl-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-N-(2-hydroxy-2-methylpropyl)-4-N-methyl-1,3-thiazole-2,4-dicarboxamide has a molecular weight of 622.42 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclobutyl-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-N-(2-hydroxy-2-methylpropyl)-4-N-methyl-1,3-thiazole-2,4-dicarboxamide is sourced from PubChem (CID 121307922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).