N-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(methylamino)benzamide;5-thiophen-2-ylpyridine-3-carbaldehyde

C32H34F3N5O2S — CID 144863547

IUPACN-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(methylamino)benzamide;5-thiophen-2-ylpyridine-3-carbaldehyde
SMILESCCN1CCN(c2ccc(NC(=O)c3ccc(C)c(NC)c3)cc2C(F)(F)F)CC1.O=Cc1cncc(-c2cccs2)c1
InChIInChI=1S/C22H27F3N4O.C10H7NOS/c1-4-28-9-11-29(12-10-28)20-8-7-17(14-18(20)22(23,24)25)27-21(30)16-6-5-15(2)19(13-16)26-3;12-7-8-4-9(6-11-5-8)10-2-1-3-13-10/h5-8,13-14,26H,4,9-12H2,1-3H3,(H,27,30);1-7H
InChIKeyDMTQRFIFPVPEDF-UHFFFAOYSA-N
MW609.72 g/mol
LogP7.07
Rot. Bonds7

About N-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(methylamino)benzamide;5-thiophen-2-ylpyridine-3-carbaldehyde

N-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(methylamino)benzamide;5-thiophen-2-ylpyridine-3-carbaldehyde (PubChem CID 144863547) has the molecular formula C32H34F3N5O2S and a molecular weight of 609.72 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(methylamino)benzamide;5-thiophen-2-ylpyridine-3-carbaldehyde.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(methylamino)benzamide;5-thiophen-2-ylpyridine-3-carbaldehyde
PubChem CID144863547
Molecular FormulaC32H34F3N5O2S
Molecular Weight609.72 g/mol
Exact Mass609.24
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(methylamino)benzamide;5-thiophen-2-ylpyridine-3-carbaldehyde
SMILESCCN1CCN(c2ccc(NC(=O)c3ccc(C)c(NC)c3)cc2C(F)(F)F)CC1.O=Cc1cncc(-c2cccs2)c1
InChIInChI=1S/C22H27F3N4O.C10H7NOS/c1-4-28-9-11-29(12-10-28)20-8-7-17(14-18(20)22(23,24)25)27-21(30)16-6-5-15(2)19(13-16)26-3;12-7-8-4-9(6-11-5-8)10-2-1-3-13-10/h5-8,13-14,26H,4,9-12H2,1-3H3,(H,27,30);1-7H
InChIKeyDMTQRFIFPVPEDF-UHFFFAOYSA-N
XLogP7.07
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.72
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-thiophen-2-ylpyridine-3-carboxamide
CID 118153217
N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]-5-thiophen-2-ylpyridine-3-carboxamide
CID 169174338
(E)-N-[5-[2-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 158748680
N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyridazine-4-carboxamide
CID 16746041
4-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 11341590
N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-thiophen-2-ylpyridine-3-carboxamide
CID 118153274
3-[4-(cyclopropylamino)-2H-thieno[3,2-d]pyrimidin-1-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 157213739
N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1,2-oxazole-5-carboxamide
CID 16745811
N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
CID 969199
4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-yl-2-pyridinyl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 11284583
4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[5-(methylamino)pyrazin-2-yl]methylamino]phenyl]-3-(trifluoromethyl)benzamide
CID 134359923
3-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)benzamide
CID 68693186

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(methylamino)benzamide;5-thiophen-2-ylpyridine-3-carbaldehyde?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(methylamino)benzamide;5-thiophen-2-ylpyridine-3-carbaldehyde (CID 144863547) is N-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(methylamino)benzamide;5-thiophen-2-ylpyridine-3-carbaldehyde.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(methylamino)benzamide;5-thiophen-2-ylpyridine-3-carbaldehyde?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(methylamino)benzamide;5-thiophen-2-ylpyridine-3-carbaldehyde is CCN1CCN(c2ccc(NC(=O)c3ccc(C)c(NC)c3)cc2C(F)(F)F)CC1.O=Cc1cncc(-c2cccs2)c1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(methylamino)benzamide;5-thiophen-2-ylpyridine-3-carbaldehyde?
The InChIKey is DMTQRFIFPVPEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O.C10H7NOS/c1-4-28-9-11-29(12-10-28)20-8-7-17(14-18(20)22(23,24)25)27-21(30)16-6-5-15(2)19(13-16)26-3;12-7-8-4-9(6-11-5-8)10-2-1-3-13-10/h5-8,13-14,26H,4,9-12H2,1-3H3,(H,27,30);1-7H.
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(methylamino)benzamide;5-thiophen-2-ylpyridine-3-carbaldehyde?
N-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(methylamino)benzamide;5-thiophen-2-ylpyridine-3-carbaldehyde has a molecular weight of 609.72 g/mol, XLogP of 7.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(methylamino)benzamide;5-thiophen-2-ylpyridine-3-carbaldehyde is sourced from PubChem (CID 144863547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).