2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide

C27H24ClF3N4O3 — CID 168968062

IUPAC2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c2cnn3-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C27H24ClF3N4O3/c1-26(2,3)25(37)32-14-16-7-12-21(28)19(13-16)24(36)34-22-5-4-6-23-20(22)15-33-35(23)17-8-10-18(11-9-17)38-27(29,30)31/h4-13,15H,14H2,1-3H3,(H,32,37)(H,34,36)
InChIKeyZGNMZHVCXKIWED-UHFFFAOYSA-N
MW544.96 g/mol
LogP6.49
Rot. Bonds6

About 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide

2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide (PubChem CID 168968062) has the molecular formula C27H24ClF3N4O3 and a molecular weight of 544.96 g/mol. Its IUPAC name is 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide
PubChem CID168968062
Molecular FormulaC27H24ClF3N4O3
Molecular Weight544.96 g/mol
Exact Mass544.15
IUPAC Name2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c2cnn3-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C27H24ClF3N4O3/c1-26(2,3)25(37)32-14-16-7-12-21(28)19(13-16)24(36)34-22-5-4-6-23-20(22)15-33-35(23)17-8-10-18(11-9-17)38-27(29,30)31/h4-13,15H,14H2,1-3H3,(H,32,37)(H,34,36)
InChIKeyZGNMZHVCXKIWED-UHFFFAOYSA-N
XLogP6.49
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.96
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 1217387
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CID 71739708
4-chloro-3-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 72203282
4-chloro-3-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
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[3-Chloro-1-(4-methoxyphenyl)indazol-5-yl]-piperidin-1-ylmethanone
CID 156811027
2,4-dichloro-5-fluoro-N-[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]benzamide
CID 44430128
2-indazol-2-yl-N-(4-methoxyphenyl)benzamide
CID 137651222
1-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]indazole-4-carboxamide
CID 155547454
3,4-difluoro-N-[1-(4-methoxyphenyl)-4,5,6,7-tetrahydroindazol-4-yl]benzamide
CID 89588754
3-fluoro-N-[1-(4-methoxyphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-(trifluoromethyl)benzamide
CID 89588877
N-[1-(4-methoxyphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(trifluoromethyl)benzamide
CID 89588917
4-chloro-N-[1-(4-methoxyphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(trifluoromethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide?
The IUPAC name of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide (CID 168968062) is 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide.
What is the SMILES notation for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide?
The canonical SMILES for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide is CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c2cnn3-c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide?
The InChIKey is ZGNMZHVCXKIWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N4O3/c1-26(2,3)25(37)32-14-16-7-12-21(28)19(13-16)24(36)34-22-5-4-6-23-20(22)15-33-35(23)17-8-10-18(11-9-17)38-27(29,30)31/h4-13,15H,14H2,1-3H3,(H,32,37)(H,34,36).
What are the key properties of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide?
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide has a molecular weight of 544.96 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide is sourced from PubChem (CID 168968062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).