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

C29H20ClF3N4O2 — CID 168967965

IUPAC5-(benzamidomethyl)-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide
SMILESO=C(NCc1ccc(Cl)c(C(=O)Nc2cccc3c2cnn3-c2ccc(C(F)(F)F)cc2)c1)c1ccccc1
InChIInChI=1S/C29H20ClF3N4O2/c30-24-14-9-18(16-34-27(38)19-5-2-1-3-6-19)15-22(24)28(39)36-25-7-4-8-26-23(25)17-35-37(26)21-12-10-20(11-13-21)29(31,32)33/h1-15,17H,16H2,(H,34,38)(H,36,39)
InChIKeyRYOQEXBQAVONKX-UHFFFAOYSA-N
MW548.95 g/mol
LogP6.88
Rot. Bonds6

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

5-(benzamidomethyl)-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide (PubChem CID 168967965) has the molecular formula C29H20ClF3N4O2 and a molecular weight of 548.95 g/mol. Its IUPAC name is 5-(benzamidomethyl)-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide.

Molecular Properties

Compound Name5-(benzamidomethyl)-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide
PubChem CID168967965
Molecular FormulaC29H20ClF3N4O2
Molecular Weight548.95 g/mol
Exact Mass548.12
IUPAC Name5-(benzamidomethyl)-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide
SMILESO=C(NCc1ccc(Cl)c(C(=O)Nc2cccc3c2cnn3-c2ccc(C(F)(F)F)cc2)c1)c1ccccc1
InChIInChI=1S/C29H20ClF3N4O2/c30-24-14-9-18(16-34-27(38)19-5-2-1-3-6-19)15-22(24)28(39)36-25-7-4-8-26-23(25)17-35-37(26)21-12-10-20(11-13-21)29(31,32)33/h1-15,17H,16H2,(H,34,38)(H,36,39)
InChIKeyRYOQEXBQAVONKX-UHFFFAOYSA-N
XLogP6.88
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.95
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-fluorophenyl)-1-methylindazole-5-carboxamide
CID 77844718
2,6-dichloro-N-ethyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide
CID 24937936
2-Chloro-N-ethyl-N-[3,3,3-trifluoro-2-({[1-(4-fluorophenyl)-1H-indazol-4-yl]amino}methyl)-2-hydroxypropyl]benzamide
CID 45269354
5H-1-benzazepin-5-ylidene acetamide, 1d
CID 44520854
5H-1-benzazepin-5-ylidene acetamide, 1k
CID 44520861
5H-1-benzazepin-5-ylidene acetamide, 1r
CID 44520867
5H-1-benzazepin-5-ylidene acetamide, 1s
CID 44520868
5H-1-benzazepin-5-ylidene acetamide, 1u
CID 44520869
5H-1-benzazepin-5-ylidene acetamide, 10e
CID 44520875
5H-1-benzazepin-5-ylidene acetamide, 10h
CID 44520878
2,6-dichloro-N-ethyl-N-[(2R)-3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide
CID 53321912
2-(4-{[(2,2-Difluoroethyl)amino]methyl}phenyl)-2H-indazole-7-carboxamide
CID 44549778

Frequently Asked Questions

What is the IUPAC name of 5-(benzamidomethyl)-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide?
The IUPAC name of 5-(benzamidomethyl)-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide (CID 168967965) is 5-(benzamidomethyl)-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide.
What is the SMILES notation for 5-(benzamidomethyl)-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide?
The canonical SMILES for 5-(benzamidomethyl)-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide is O=C(NCc1ccc(Cl)c(C(=O)Nc2cccc3c2cnn3-c2ccc(C(F)(F)F)cc2)c1)c1ccccc1.
What is the InChIKey of 5-(benzamidomethyl)-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide?
The InChIKey is RYOQEXBQAVONKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF3N4O2/c30-24-14-9-18(16-34-27(38)19-5-2-1-3-6-19)15-22(24)28(39)36-25-7-4-8-26-23(25)17-35-37(26)21-12-10-20(11-13-21)29(31,32)33/h1-15,17H,16H2,(H,34,38)(H,36,39).
What are the key properties of 5-(benzamidomethyl)-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide?
5-(benzamidomethyl)-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide has a molecular weight of 548.95 g/mol, XLogP of 6.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzamidomethyl)-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide is sourced from PubChem (CID 168967965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).