N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C25H23F4N5O2 — CID 121365107

IUPACN-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1cccc(CNC(=O)c2cn(Cc3ccc(Cn4cc(C)cn4)cc3)nc2C(F)(F)F)c1F
InChIInChI=1S/C25H23F4N5O2/c1-16-10-31-33(12-16)13-17-6-8-18(9-7-17)14-34-15-20(23(32-34)25(27,28)29)24(35)30-11-19-4-3-5-21(36-2)22(19)26/h3-10,12,15H,11,13-14H2,1-2H3,(H,30,35)
InChIKeyQZMZZOCEJPCAIJ-UHFFFAOYSA-N
MW501.48 g/mol
LogP4.58
Rot. Bonds8

About N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 121365107) has the molecular formula C25H23F4N5O2 and a molecular weight of 501.48 g/mol. Its IUPAC name is N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID121365107
Molecular FormulaC25H23F4N5O2
Molecular Weight501.48 g/mol
Exact Mass501.18
IUPAC NameN-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1cccc(CNC(=O)c2cn(Cc3ccc(Cn4cc(C)cn4)cc3)nc2C(F)(F)F)c1F
InChIInChI=1S/C25H23F4N5O2/c1-16-10-31-33(12-16)13-17-6-8-18(9-7-17)14-34-15-20(23(32-34)25(27,28)29)24(35)30-11-19-4-3-5-21(36-2)22(19)26/h3-10,12,15H,11,13-14H2,1-2H3,(H,30,35)
InChIKeyQZMZZOCEJPCAIJ-UHFFFAOYSA-N
XLogP4.58
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.48
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 121365107) is N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is COc1cccc(CNC(=O)c2cn(Cc3ccc(Cn4cc(C)cn4)cc3)nc2C(F)(F)F)c1F.
What is the InChIKey of N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is QZMZZOCEJPCAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N5O2/c1-16-10-31-33(12-16)13-17-6-8-18(9-7-17)14-34-15-20(23(32-34)25(27,28)29)24(35)30-11-19-4-3-5-21(36-2)22(19)26/h3-10,12,15H,11,13-14H2,1-2H3,(H,30,35).
What are the key properties of N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 501.48 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 121365107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).