N-[1-[[4-(fluoromethyl)phenyl]methyl]-5-(trifluoromethyl)indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide

C21H16F4N4OS — CID 118466759

IUPACN-[1-[[4-(fluoromethyl)phenyl]methyl]-5-(trifluoromethyl)indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)Nc1nn(Cc2ccc(CF)cc2)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C21H16F4N4OS/c1-12-18(31-11-26-12)20(30)27-19-16-8-15(21(23,24)25)6-7-17(16)29(28-19)10-14-4-2-13(9-22)3-5-14/h2-8,11H,9-10H2,1H3,(H,27,28,30)
InChIKeySWHSXHKZJKVXAE-UHFFFAOYSA-N
MW448.45 g/mol
LogP5.59
Rot. Bonds5

About N-[1-[[4-(fluoromethyl)phenyl]methyl]-5-(trifluoromethyl)indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide

N-[1-[[4-(fluoromethyl)phenyl]methyl]-5-(trifluoromethyl)indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 118466759) has the molecular formula C21H16F4N4OS and a molecular weight of 448.45 g/mol. Its IUPAC name is N-[1-[[4-(fluoromethyl)phenyl]methyl]-5-(trifluoromethyl)indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[[4-(fluoromethyl)phenyl]methyl]-5-(trifluoromethyl)indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID118466759
Molecular FormulaC21H16F4N4OS
Molecular Weight448.45 g/mol
Exact Mass448.10
IUPAC NameN-[1-[[4-(fluoromethyl)phenyl]methyl]-5-(trifluoromethyl)indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)Nc1nn(Cc2ccc(CF)cc2)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C21H16F4N4OS/c1-12-18(31-11-26-12)20(30)27-19-16-8-15(21(23,24)25)6-7-17(16)29(28-19)10-14-4-2-13(9-22)3-5-14/h2-8,11H,9-10H2,1H3,(H,27,28,30)
InChIKeySWHSXHKZJKVXAE-UHFFFAOYSA-N
XLogP5.59
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.45
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(fluoromethyl)phenyl]methyl]-5-(trifluoromethyl)indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1-[[4-(fluoromethyl)phenyl]methyl]-5-(trifluoromethyl)indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide (CID 118466759) is N-[1-[[4-(fluoromethyl)phenyl]methyl]-5-(trifluoromethyl)indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[1-[[4-(fluoromethyl)phenyl]methyl]-5-(trifluoromethyl)indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1-[[4-(fluoromethyl)phenyl]methyl]-5-(trifluoromethyl)indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1ncsc1C(=O)Nc1nn(Cc2ccc(CF)cc2)c2ccc(C(F)(F)F)cc12.
What is the InChIKey of N-[1-[[4-(fluoromethyl)phenyl]methyl]-5-(trifluoromethyl)indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is SWHSXHKZJKVXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4OS/c1-12-18(31-11-26-12)20(30)27-19-16-8-15(21(23,24)25)6-7-17(16)29(28-19)10-14-4-2-13(9-22)3-5-14/h2-8,11H,9-10H2,1H3,(H,27,28,30).
What are the key properties of N-[1-[[4-(fluoromethyl)phenyl]methyl]-5-(trifluoromethyl)indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[1-[[4-(fluoromethyl)phenyl]methyl]-5-(trifluoromethyl)indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 448.45 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(fluoromethyl)phenyl]methyl]-5-(trifluoromethyl)indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118466759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).