N-[[4-(aminomethyl)phenyl]methyl]-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C23H20F3N5OS — CID 90280225

IUPACN-[[4-(aminomethyl)phenyl]methyl]-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNCc1ccc(CNC(=O)c2cn(Cc3csc(-c4ccccc4)n3)nc2C(F)(F)F)cc1
InChIInChI=1S/C23H20F3N5OS/c24-23(25,26)20-19(21(32)28-11-16-8-6-15(10-27)7-9-16)13-31(30-20)12-18-14-33-22(29-18)17-4-2-1-3-5-17/h1-9,13-14H,10-12,27H2,(H,28,32)
InChIKeyXKNWUHBAMSZYGY-UHFFFAOYSA-N
MW471.51 g/mol
LogP4.46
Rot. Bonds7

About N-[[4-(aminomethyl)phenyl]methyl]-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[[4-(aminomethyl)phenyl]methyl]-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 90280225) has the molecular formula C23H20F3N5OS and a molecular weight of 471.51 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID90280225
Molecular FormulaC23H20F3N5OS
Molecular Weight471.51 g/mol
Exact Mass471.13
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNCc1ccc(CNC(=O)c2cn(Cc3csc(-c4ccccc4)n3)nc2C(F)(F)F)cc1
InChIInChI=1S/C23H20F3N5OS/c24-23(25,26)20-19(21(32)28-11-16-8-6-15(10-27)7-9-16)13-31(30-20)12-18-14-33-22(29-18)17-4-2-1-3-5-17/h1-9,13-14H,10-12,27H2,(H,28,32)
InChIKeyXKNWUHBAMSZYGY-UHFFFAOYSA-N
XLogP4.46
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 90280225) is N-[[4-(aminomethyl)phenyl]methyl]-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is NCc1ccc(CNC(=O)c2cn(Cc3csc(-c4ccccc4)n3)nc2C(F)(F)F)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is XKNWUHBAMSZYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5OS/c24-23(25,26)20-19(21(32)28-11-16-8-6-15(10-27)7-9-16)13-31(30-20)12-18-14-33-22(29-18)17-4-2-1-3-5-17/h1-9,13-14H,10-12,27H2,(H,28,32).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 471.51 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 90280225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).