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

C25H26ClF3N4O2 — CID 58370483

IUPAC2-N-butan-2-yl-3-chloro-1-N-[2-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzene-1,2-dicarboxamide
SMILESCCC(C)NC(=O)c1c(Cl)cccc1C(=O)Nc1ccc(Cn2nc(C(F)(F)F)cc2C)cc1C
InChIInChI=1S/C25H26ClF3N4O2/c1-5-15(3)30-24(35)22-18(7-6-8-19(22)26)23(34)31-20-10-9-17(11-14(20)2)13-33-16(4)12-21(32-33)25(27,28)29/h6-12,15H,5,13H2,1-4H3,(H,30,35)(H,31,34)
InChIKeyOWDFQPVZTNQOOR-UHFFFAOYSA-N
MW506.96 g/mol
LogP6.00
Rot. Bonds7

About 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

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 (PubChem CID 58370483) has the molecular formula C25H26ClF3N4O2 and a molecular weight of 506.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-N-butan-2-yl-3-chloro-1-N-[2-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzene-1,2-dicarboxamide
PubChem CID58370483
Molecular FormulaC25H26ClF3N4O2
Molecular Weight506.96 g/mol
Exact Mass506.17
IUPAC Name2-N-butan-2-yl-3-chloro-1-N-[2-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzene-1,2-dicarboxamide
SMILESCCC(C)NC(=O)c1c(Cl)cccc1C(=O)Nc1ccc(Cn2nc(C(F)(F)F)cc2C)cc1C
InChIInChI=1S/C25H26ClF3N4O2/c1-5-15(3)30-24(35)22-18(7-6-8-19(22)26)23(34)31-20-10-9-17(11-14(20)2)13-33-16(4)12-21(32-33)25(27,28)29/h6-12,15H,5,13H2,1-4H3,(H,30,35)(H,31,34)
InChIKeyOWDFQPVZTNQOOR-UHFFFAOYSA-N
XLogP6.00
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.96
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
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
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-[[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
2-N-[(2S)-1-ethylsulfanylpropan-2-yl]-3-methyl-1-N-[2-methyl-6-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-pyridinyl]benzene-1,2-dicarboxamide
CID 143230255
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
1-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-[(2S)-1-methylsulfonylpropan-2-yl]benzene-1,2-dicarboxamide
CID 87346386
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-iodo-1-N-[4-[[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide
CID 58370419

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)NC(=O)c1c(Cl)cccc1C(=O)Nc1ccc(Cn2nc(C(F)(F)F)cc2C)cc1C.
What is the InChIKey of 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?
The InChIKey is OWDFQPVZTNQOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N4O2/c1-5-15(3)30-24(35)22-18(7-6-8-19(22)26)23(34)31-20-10-9-17(11-14(20)2)13-33-16(4)12-21(32-33)25(27,28)29/h6-12,15H,5,13H2,1-4H3,(H,30,35)(H,31,34).
What are the key properties of 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?
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 has a molecular weight of 506.96 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58370483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).