N-[(4-chloro-2,6-difluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C24H19ClF5N5O — CID 121365003

IUPACN-[(4-chloro-2,6-difluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4c(F)cc(Cl)cc4F)c(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C24H19ClF5N5O/c1-14-8-32-34(10-14)11-15-2-4-16(5-3-15)12-35-13-19(22(33-35)24(28,29)30)23(36)31-9-18-20(26)6-17(25)7-21(18)27/h2-8,10,13H,9,11-12H2,1H3,(H,31,36)
InChIKeySXIKFYGPUGSYOC-UHFFFAOYSA-N
MW523.89 g/mol
LogP5.37
Rot. Bonds7

About N-[(4-chloro-2,6-difluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[(4-chloro-2,6-difluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 121365003) has the molecular formula C24H19ClF5N5O and a molecular weight of 523.89 g/mol. Its IUPAC name is N-[(4-chloro-2,6-difluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-2,6-difluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID121365003
Molecular FormulaC24H19ClF5N5O
Molecular Weight523.89 g/mol
Exact Mass523.12
IUPAC NameN-[(4-chloro-2,6-difluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4c(F)cc(Cl)cc4F)c(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C24H19ClF5N5O/c1-14-8-32-34(10-14)11-15-2-4-16(5-3-15)12-35-13-19(22(33-35)24(28,29)30)23(36)31-9-18-20(26)6-17(25)7-21(18)27/h2-8,10,13H,9,11-12H2,1H3,(H,31,36)
InChIKeySXIKFYGPUGSYOC-UHFFFAOYSA-N
XLogP5.37
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.89
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2,6-difluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(4-chloro-2,6-difluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 121365003) is N-[(4-chloro-2,6-difluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(4-chloro-2,6-difluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(4-chloro-2,6-difluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4c(F)cc(Cl)cc4F)c(C(F)(F)F)n3)cc2)c1.
What is the InChIKey of N-[(4-chloro-2,6-difluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is SXIKFYGPUGSYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF5N5O/c1-14-8-32-34(10-14)11-15-2-4-16(5-3-15)12-35-13-19(22(33-35)24(28,29)30)23(36)31-9-18-20(26)6-17(25)7-21(18)27/h2-8,10,13H,9,11-12H2,1H3,(H,31,36).
What are the key properties of N-[(4-chloro-2,6-difluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(4-chloro-2,6-difluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 523.89 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2,6-difluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 121365003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).