N-[[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]-(3,4-difluorophenyl)methyl]acetamide

C18H12ClF3N2OS — CID 46942758

IUPACN-[[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]-(3,4-difluorophenyl)methyl]acetamide
SMILESCC(=O)NC(c1ccc(F)c(F)c1)c1nc(-c2ccc(F)c(Cl)c2)cs1
InChIInChI=1S/C18H12ClF3N2OS/c1-9(25)23-17(11-3-5-14(21)15(22)7-11)18-24-16(8-26-18)10-2-4-13(20)12(19)6-10/h2-8,17H,1H3,(H,23,25)
InChIKeyZUTPRQADPCJZDZ-UHFFFAOYSA-N
MW396.82 g/mol
LogP5.11
Rot. Bonds4

About N-[[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]-(3,4-difluorophenyl)methyl]acetamide

N-[[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]-(3,4-difluorophenyl)methyl]acetamide (PubChem CID 46942758) has the molecular formula C18H12ClF3N2OS and a molecular weight of 396.82 g/mol. Its IUPAC name is N-[[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]-(3,4-difluorophenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]-(3,4-difluorophenyl)methyl]acetamide
PubChem CID46942758
Molecular FormulaC18H12ClF3N2OS
Molecular Weight396.82 g/mol
Exact Mass396.03
IUPAC NameN-[[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]-(3,4-difluorophenyl)methyl]acetamide
SMILESCC(=O)NC(c1ccc(F)c(F)c1)c1nc(-c2ccc(F)c(Cl)c2)cs1
InChIInChI=1S/C18H12ClF3N2OS/c1-9(25)23-17(11-3-5-14(21)15(22)7-11)18-24-16(8-26-18)10-2-4-13(20)12(19)6-10/h2-8,17H,1H3,(H,23,25)
InChIKeyZUTPRQADPCJZDZ-UHFFFAOYSA-N
XLogP5.11
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.82
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]-(3,4-difluorophenyl)methyl]acetamide?
The IUPAC name of N-[[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]-(3,4-difluorophenyl)methyl]acetamide (CID 46942758) is N-[[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]-(3,4-difluorophenyl)methyl]acetamide.
What is the SMILES notation for N-[[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]-(3,4-difluorophenyl)methyl]acetamide?
The canonical SMILES for N-[[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]-(3,4-difluorophenyl)methyl]acetamide is CC(=O)NC(c1ccc(F)c(F)c1)c1nc(-c2ccc(F)c(Cl)c2)cs1.
What is the InChIKey of N-[[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]-(3,4-difluorophenyl)methyl]acetamide?
The InChIKey is ZUTPRQADPCJZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2OS/c1-9(25)23-17(11-3-5-14(21)15(22)7-11)18-24-16(8-26-18)10-2-4-13(20)12(19)6-10/h2-8,17H,1H3,(H,23,25).
What are the key properties of N-[[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]-(3,4-difluorophenyl)methyl]acetamide?
N-[[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]-(3,4-difluorophenyl)methyl]acetamide has a molecular weight of 396.82 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]-(3,4-difluorophenyl)methyl]acetamide is sourced from PubChem (CID 46942758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).