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

C25H23ClF6N4O2 — CID 88919668

IUPAC2-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-1-N-butan-2-yl-3-chlorobenzene-1,2-dicarboxamide
SMILESCCC(C)NC(=O)c1cccc(Cl)c1C(=O)Nc1ccc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)cc1C
InChIInChI=1S/C25H23ClF6N4O2/c1-4-14(3)33-22(37)16-6-5-7-17(26)21(16)23(38)34-18-9-8-15(10-13(18)2)12-36-20(25(30,31)32)11-19(35-36)24(27,28)29/h5-11,14H,4,12H2,1-3H3,(H,33,37)(H,34,38)
InChIKeyUESWJENSQYATIN-UHFFFAOYSA-N
MW560.93 g/mol
LogP6.71
Rot. Bonds7

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

2-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-1-N-butan-2-yl-3-chlorobenzene-1,2-dicarboxamide (PubChem CID 88919668) has the molecular formula C25H23ClF6N4O2 and a molecular weight of 560.93 g/mol. Its IUPAC name is 2-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-1-N-butan-2-yl-3-chlorobenzene-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-1-N-butan-2-yl-3-chlorobenzene-1,2-dicarboxamide
PubChem CID88919668
Molecular FormulaC25H23ClF6N4O2
Molecular Weight560.93 g/mol
Exact Mass560.14
IUPAC Name2-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-1-N-butan-2-yl-3-chlorobenzene-1,2-dicarboxamide
SMILESCCC(C)NC(=O)c1cccc(Cl)c1C(=O)Nc1ccc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)cc1C
InChIInChI=1S/C25H23ClF6N4O2/c1-4-14(3)33-22(37)16-6-5-7-17(26)21(16)23(38)34-18-9-8-15(10-13(18)2)12-36-20(25(30,31)32)11-19(35-36)24(27,28)29/h5-11,14H,4,12H2,1-3H3,(H,33,37)(H,34,38)
InChIKeyUESWJENSQYATIN-UHFFFAOYSA-N
XLogP6.71
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.93
LogP ≤ 56.71
H-Bond Donors ≤ 52
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-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-chloro-2-N,2-N-diethylbenzene-1,2-dicarboxamide
CID 86656105
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-cyano-2-N-propan-2-ylbenzene-1,2-dicarboxamide
CID 91301643
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
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
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
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
5-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-N-(4-fluoro-2-methylphenyl)furan-2-carboxamide
CID 164624170

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-1-N-butan-2-yl-3-chlorobenzene-1,2-dicarboxamide?
The IUPAC name of 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) is 2-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-1-N-butan-2-yl-3-chlorobenzene-1,2-dicarboxamide.
What is the SMILES notation for 2-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-1-N-butan-2-yl-3-chlorobenzene-1,2-dicarboxamide?
The canonical SMILES for 2-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-1-N-butan-2-yl-3-chlorobenzene-1,2-dicarboxamide is CCC(C)NC(=O)c1cccc(Cl)c1C(=O)Nc1ccc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)cc1C.
What is the InChIKey of 2-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-1-N-butan-2-yl-3-chlorobenzene-1,2-dicarboxamide?
The InChIKey is UESWJENSQYATIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF6N4O2/c1-4-14(3)33-22(37)16-6-5-7-17(26)21(16)23(38)34-18-9-8-15(10-13(18)2)12-36-20(25(30,31)32)11-19(35-36)24(27,28)29/h5-11,14H,4,12H2,1-3H3,(H,33,37)(H,34,38).
What are the key properties of 2-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-1-N-butan-2-yl-3-chlorobenzene-1,2-dicarboxamide?
2-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-1-N-butan-2-yl-3-chlorobenzene-1,2-dicarboxamide has a molecular weight of 560.93 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-1-N-butan-2-yl-3-chlorobenzene-1,2-dicarboxamide is sourced from PubChem (CID 88919668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).