N-[1-(difluoromethyl)indol-6-yl]-2-(4-methylpiperazin-1-yl)benzamide;2,2,2-trifluoroacetic acid

C23H23F5N4O3 — CID 166245605

IUPACN-[1-(difluoromethyl)indol-6-yl]-2-(4-methylpiperazin-1-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2ccccc2C(=O)Nc2ccc3ccn(C(F)F)c3c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22F2N4O.C2HF3O2/c1-25-10-12-26(13-11-25)18-5-3-2-4-17(18)20(28)24-16-7-6-15-8-9-27(21(22)23)19(15)14-16;3-2(4,5)1(6)7/h2-9,14,21H,10-13H2,1H3,(H,24,28);(H,6,7)
InChIKeyMWJNMSUBDNEOPL-UHFFFAOYSA-N
MW498.45 g/mol
LogP4.67
Rot. Bonds4

About N-[1-(difluoromethyl)indol-6-yl]-2-(4-methylpiperazin-1-yl)benzamide;2,2,2-trifluoroacetic acid

N-[1-(difluoromethyl)indol-6-yl]-2-(4-methylpiperazin-1-yl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 166245605) has the molecular formula C23H23F5N4O3 and a molecular weight of 498.45 g/mol. Its IUPAC name is N-[1-(difluoromethyl)indol-6-yl]-2-(4-methylpiperazin-1-yl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-(difluoromethyl)indol-6-yl]-2-(4-methylpiperazin-1-yl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID166245605
Molecular FormulaC23H23F5N4O3
Molecular Weight498.45 g/mol
Exact Mass498.17
IUPAC NameN-[1-(difluoromethyl)indol-6-yl]-2-(4-methylpiperazin-1-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2ccccc2C(=O)Nc2ccc3ccn(C(F)F)c3c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22F2N4O.C2HF3O2/c1-25-10-12-26(13-11-25)18-5-3-2-4-17(18)20(28)24-16-7-6-15-8-9-27(21(22)23)19(15)14-16;3-2(4,5)1(6)7/h2-9,14,21H,10-13H2,1H3,(H,24,28);(H,6,7)
InChIKeyMWJNMSUBDNEOPL-UHFFFAOYSA-N
XLogP4.67
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060590
1-[2-(4-methylpiperazin-1-yl)phenyl]ethanone
CID 21404567
5-[(2-methylbenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146060507
5-benzamido-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060597
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(trifluoromethyl)benzamide
CID 17444689
2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146061013
N-phenyl-2-pyrrolidin-1-ylbenzamide
CID 168515905
(E)-3-[3-[(E)-3-[2-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
CID 44818666
5-[(2-fluorobenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060882
8-(4-methylpiperazin-1-yl)-N-phenylnaphthalene-2-carboxamide
CID 54247739
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,2,2-trifluoroacetamide
CID 17334956
2-(difluoromethoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 30857280

Frequently Asked Questions

What is the IUPAC name of N-[1-(difluoromethyl)indol-6-yl]-2-(4-methylpiperazin-1-yl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-(difluoromethyl)indol-6-yl]-2-(4-methylpiperazin-1-yl)benzamide;2,2,2-trifluoroacetic acid (CID 166245605) is N-[1-(difluoromethyl)indol-6-yl]-2-(4-methylpiperazin-1-yl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-(difluoromethyl)indol-6-yl]-2-(4-methylpiperazin-1-yl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-(difluoromethyl)indol-6-yl]-2-(4-methylpiperazin-1-yl)benzamide;2,2,2-trifluoroacetic acid is CN1CCN(c2ccccc2C(=O)Nc2ccc3ccn(C(F)F)c3c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-(difluoromethyl)indol-6-yl]-2-(4-methylpiperazin-1-yl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is MWJNMSUBDNEOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O.C2HF3O2/c1-25-10-12-26(13-11-25)18-5-3-2-4-17(18)20(28)24-16-7-6-15-8-9-27(21(22)23)19(15)14-16;3-2(4,5)1(6)7/h2-9,14,21H,10-13H2,1H3,(H,24,28);(H,6,7).
What are the key properties of N-[1-(difluoromethyl)indol-6-yl]-2-(4-methylpiperazin-1-yl)benzamide;2,2,2-trifluoroacetic acid?
N-[1-(difluoromethyl)indol-6-yl]-2-(4-methylpiperazin-1-yl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 498.45 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(difluoromethyl)indol-6-yl]-2-(4-methylpiperazin-1-yl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166245605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).