5-[(butanoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide

C26H22ClF3N4O2 — CID 168968124

IUPAC5-[(butanoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide
SMILESCCCC(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c2cnn3-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H22ClF3N4O2/c1-2-4-24(35)31-14-16-7-12-21(27)19(13-16)25(36)33-22-5-3-6-23-20(22)15-32-34(23)18-10-8-17(9-11-18)26(28,29)30/h3,5-13,15H,2,4,14H2,1H3,(H,31,35)(H,33,36)
InChIKeyHTVDYGGKTOLQFQ-UHFFFAOYSA-N
MW514.94 g/mol
LogP6.37
Rot. Bonds7

About 5-[(butanoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide

5-[(butanoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide (PubChem CID 168968124) has the molecular formula C26H22ClF3N4O2 and a molecular weight of 514.94 g/mol. Its IUPAC name is 5-[(butanoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide.

Molecular Properties

Compound Name5-[(butanoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide
PubChem CID168968124
Molecular FormulaC26H22ClF3N4O2
Molecular Weight514.94 g/mol
Exact Mass514.14
IUPAC Name5-[(butanoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide
SMILESCCCC(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c2cnn3-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H22ClF3N4O2/c1-2-4-24(35)31-14-16-7-12-21(27)19(13-16)25(36)33-22-5-3-6-23-20(22)15-32-34(23)18-10-8-17(9-11-18)26(28,29)30/h3,5-13,15H,2,4,14H2,1H3,(H,31,35)(H,33,36)
InChIKeyHTVDYGGKTOLQFQ-UHFFFAOYSA-N
XLogP6.37
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.94
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(but-2-ynoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide
CID 168968091
2-chloro-N-[1-(4-chlorophenyl)indazol-4-yl]-5-[[(2-methoxyacetyl)amino]methyl]benzamide
CID 168968066
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(6-methyl-3-pyridinyl)indazol-4-yl]benzamide
CID 168968152
tert-butyl N-[[4-chloro-3-[[1-[3-(trifluoromethoxy)phenyl]indazol-4-yl]carbamoyl]phenyl]methyl]carbamate
CID 168967980
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(5-methyl-3-pyridinyl)indazol-4-yl]benzamide
CID 168968324
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(3-methoxyphenyl)indazol-4-yl]benzamide
CID 168968275
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide
CID 168967958
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(6-methoxy-3-pyridinyl)indazol-4-yl]benzamide
CID 168968273
2-chloro-N-[1-(6-cyano-3-pyridinyl)indazol-4-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 168968017
2-chloro-N-(1-propan-2-ylindazol-4-yl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]benzamide
CID 168967987
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide
CID 168968310
2-chloro-N-[1-(4-chlorophenyl)indazol-4-yl]-5-[(cyclopropylsulfonylamino)methyl]benzamide
CID 168968053

Frequently Asked Questions

What is the IUPAC name of 5-[(butanoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide?
The IUPAC name of 5-[(butanoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide (CID 168968124) is 5-[(butanoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide.
What is the SMILES notation for 5-[(butanoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide?
The canonical SMILES for 5-[(butanoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide is CCCC(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c2cnn3-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 5-[(butanoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide?
The InChIKey is HTVDYGGKTOLQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N4O2/c1-2-4-24(35)31-14-16-7-12-21(27)19(13-16)25(36)33-22-5-3-6-23-20(22)15-32-34(23)18-10-8-17(9-11-18)26(28,29)30/h3,5-13,15H,2,4,14H2,1H3,(H,31,35)(H,33,36).
What are the key properties of 5-[(butanoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide?
5-[(butanoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide has a molecular weight of 514.94 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(butanoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide is sourced from PubChem (CID 168968124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).