1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N,2-N-diethylbenzene-1,2-dicarboxamide

C25H23ClF6N4O2 — CID 86656105

IUPAC1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N,2-N-diethylbenzene-1,2-dicarboxamide
SMILESCCN(CC)C(=O)c1c(Cl)cccc1C(=O)Nc1ccc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)cc1C
InChIInChI=1S/C25H23ClF6N4O2/c1-4-35(5-2)23(38)21-16(7-6-8-17(21)26)22(37)33-18-10-9-15(11-14(18)3)13-36-20(25(30,31)32)12-19(34-36)24(27,28)29/h6-12H,4-5,13H2,1-3H3,(H,33,37)
InChIKeyLVEMCQJAUIOUOF-UHFFFAOYSA-N
MW560.93 g/mol
LogP6.67
Rot. Bonds7

About 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N,2-N-diethylbenzene-1,2-dicarboxamide

1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N,2-N-diethylbenzene-1,2-dicarboxamide (PubChem CID 86656105) has the molecular formula C25H23ClF6N4O2 and a molecular weight of 560.93 g/mol. Its IUPAC name is 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N,2-N-diethylbenzene-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N,2-N-diethylbenzene-1,2-dicarboxamide
PubChem CID86656105
Molecular FormulaC25H23ClF6N4O2
Molecular Weight560.93 g/mol
Exact Mass560.14
IUPAC Name1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N,2-N-diethylbenzene-1,2-dicarboxamide
SMILESCCN(CC)C(=O)c1c(Cl)cccc1C(=O)Nc1ccc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)cc1C
InChIInChI=1S/C25H23ClF6N4O2/c1-4-35(5-2)23(38)21-16(7-6-8-17(21)26)22(37)33-18-10-9-15(11-14(18)3)13-36-20(25(30,31)32)12-19(34-36)24(27,28)29/h6-12H,4-5,13H2,1-3H3,(H,33,37)
InChIKeyLVEMCQJAUIOUOF-UHFFFAOYSA-N
XLogP6.67
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.93
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-pentan-3-ylbenzene-1,2-dicarboxamide
CID 91497675
2-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-1-N-butan-2-yl-3-chlorobenzene-1,2-dicarboxamide
CID 88919668
2-[[2-[2-[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]carbamoyl]-6-chlorophenyl]-2-oxoethyl]amino]propanoic acid
CID 87350279
1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-(2-methyl-1-phenylmethoxypropan-2-yl)benzene-1,2-dicarboxamide
CID 91287412
2-N-butan-2-yl-3-chloro-1-N-[2-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzene-1,2-dicarboxamide
CID 58370483
1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-cyano-2-N-propan-2-ylbenzene-1,2-dicarboxamide
CID 91301643
2-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-(1-hydroxy-2-methylpropan-2-yl)benzene-1,2-dicarboxamide
CID 154286649
2-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-(2-methyl-1-oxopropan-2-yl)benzene-1,2-dicarboxamide
CID 87346425
1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide;1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide
CID 158365640
6-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2,2,3,3-tetrafluoro-5-N-[(2R)-1-methylsulfanylpropan-2-yl]-1,4-benzodioxine-5,6-dicarboxamide
CID 44632527
5-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-N-(4-fluoro-2-methylphenyl)furan-2-carboxamide
CID 164624170
3-chloro-1-N-[4-[1-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfinylpropan-2-yl]benzene-1,2-dicarboxamide
CID 58370410

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N,2-N-diethylbenzene-1,2-dicarboxamide?
The IUPAC name of 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N,2-N-diethylbenzene-1,2-dicarboxamide (CID 86656105) is 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N,2-N-diethylbenzene-1,2-dicarboxamide.
What is the SMILES notation for 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N,2-N-diethylbenzene-1,2-dicarboxamide?
The canonical SMILES for 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N,2-N-diethylbenzene-1,2-dicarboxamide is CCN(CC)C(=O)c1c(Cl)cccc1C(=O)Nc1ccc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)cc1C.
What is the InChIKey of 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N,2-N-diethylbenzene-1,2-dicarboxamide?
The InChIKey is LVEMCQJAUIOUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF6N4O2/c1-4-35(5-2)23(38)21-16(7-6-8-17(21)26)22(37)33-18-10-9-15(11-14(18)3)13-36-20(25(30,31)32)12-19(34-36)24(27,28)29/h6-12H,4-5,13H2,1-3H3,(H,33,37).
What are the key properties of 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N,2-N-diethylbenzene-1,2-dicarboxamide?
1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N,2-N-diethylbenzene-1,2-dicarboxamide has a molecular weight of 560.93 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N,2-N-diethylbenzene-1,2-dicarboxamide is sourced from PubChem (CID 86656105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).