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

C26H23F6N5O2 — CID 121365025

IUPACN-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2cn(Cc3ccc(Cn4cc(C)cn4)cc3)nc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C26H23F6N5O2/c1-16-10-34-36(12-16)13-17-3-5-18(6-4-17)14-37-15-21(23(35-37)26(30,31)32)24(38)33-11-19-7-8-20(39-2)9-22(19)25(27,28)29/h3-10,12,15H,11,13-14H2,1-2H3,(H,33,38)
InChIKeyUJRPEIINPALAES-UHFFFAOYSA-N
MW551.49 g/mol
LogP5.46
Rot. Bonds8

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

N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 121365025) has the molecular formula C26H23F6N5O2 and a molecular weight of 551.49 g/mol. Its IUPAC name is N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID121365025
Molecular FormulaC26H23F6N5O2
Molecular Weight551.49 g/mol
Exact Mass551.18
IUPAC NameN-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2cn(Cc3ccc(Cn4cc(C)cn4)cc3)nc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C26H23F6N5O2/c1-16-10-34-36(12-16)13-17-3-5-18(6-4-17)14-37-15-21(23(35-37)26(30,31)32)24(38)33-11-19-7-8-20(39-2)9-22(19)25(27,28)29/h3-10,12,15H,11,13-14H2,1-2H3,(H,33,38)
InChIKeyUJRPEIINPALAES-UHFFFAOYSA-N
XLogP5.46
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.49
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 121365025) is N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is COc1ccc(CNC(=O)c2cn(Cc3ccc(Cn4cc(C)cn4)cc3)nc2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is UJRPEIINPALAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F6N5O2/c1-16-10-34-36(12-16)13-17-3-5-18(6-4-17)14-37-15-21(23(35-37)26(30,31)32)24(38)33-11-19-7-8-20(39-2)9-22(19)25(27,28)29/h3-10,12,15H,11,13-14H2,1-2H3,(H,33,38).
What are the key properties of N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 551.49 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 121365025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).