N-[4-[(2-acetamido-1,3-thiazol-4-yl)methylamino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

C26H21F3N4O2S — CID 86591540

IUPACN-[4-[(2-acetamido-1,3-thiazol-4-yl)methylamino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)Nc1nc(CNc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)cs1
InChIInChI=1S/C26H21F3N4O2S/c1-16(34)31-25-33-21(15-36-25)14-30-19-10-12-20(13-11-19)32-24(35)23-5-3-2-4-22(23)17-6-8-18(9-7-17)26(27,28)29/h2-13,15,30H,14H2,1H3,(H,32,35)(H,31,33,34)
InChIKeyMJOUTKQHIWTWTQ-UHFFFAOYSA-N
MW510.54 g/mol
LogP6.65
Rot. Bonds7

About N-[4-[(2-acetamido-1,3-thiazol-4-yl)methylamino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[4-[(2-acetamido-1,3-thiazol-4-yl)methylamino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 86591540) has the molecular formula C26H21F3N4O2S and a molecular weight of 510.54 g/mol. Its IUPAC name is N-[4-[(2-acetamido-1,3-thiazol-4-yl)methylamino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[(2-acetamido-1,3-thiazol-4-yl)methylamino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID86591540
Molecular FormulaC26H21F3N4O2S
Molecular Weight510.54 g/mol
Exact Mass510.13
IUPAC NameN-[4-[(2-acetamido-1,3-thiazol-4-yl)methylamino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)Nc1nc(CNc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)cs1
InChIInChI=1S/C26H21F3N4O2S/c1-16(34)31-25-33-21(15-36-25)14-30-19-10-12-20(13-11-19)32-24(35)23-5-3-2-4-22(23)17-6-8-18(9-7-17)26(27,28)29/h2-13,15,30H,14H2,1H3,(H,32,35)(H,31,33,34)
InChIKeyMJOUTKQHIWTWTQ-UHFFFAOYSA-N
XLogP6.65
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.54
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 86591546
N-[4-(2-aminoethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 149266248
N-[4-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide;2-[4-(trifluoromethyl)phenyl]benzoic acid
CID 86591518
4-[4-[[2-(4-tert-butylphenyl)benzoyl]amino]phenyl]-1,3-thiazole-2-carboxylic acid
CID 59820177
[6-[2-oxo-2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]-2-pyridinyl]carbamic acid
CID 70001635
N-(2-methylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 2121231
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534791
N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 55767726
diethyl-[2-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]ethyl]azanium
CID 2105849
N-[3-(phenylcarbamoyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70143092
1-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole-2-carboxamide
CID 12051311
N-[4-(pyrrolidine-1-carbonyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 24657539

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-acetamido-1,3-thiazol-4-yl)methylamino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-[(2-acetamido-1,3-thiazol-4-yl)methylamino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 86591540) is N-[4-[(2-acetamido-1,3-thiazol-4-yl)methylamino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[(2-acetamido-1,3-thiazol-4-yl)methylamino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-[(2-acetamido-1,3-thiazol-4-yl)methylamino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is CC(=O)Nc1nc(CNc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)cs1.
What is the InChIKey of N-[4-[(2-acetamido-1,3-thiazol-4-yl)methylamino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is MJOUTKQHIWTWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O2S/c1-16(34)31-25-33-21(15-36-25)14-30-19-10-12-20(13-11-19)32-24(35)23-5-3-2-4-22(23)17-6-8-18(9-7-17)26(27,28)29/h2-13,15,30H,14H2,1H3,(H,32,35)(H,31,33,34).
What are the key properties of N-[4-[(2-acetamido-1,3-thiazol-4-yl)methylamino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[4-[(2-acetamido-1,3-thiazol-4-yl)methylamino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 510.54 g/mol, XLogP of 6.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-acetamido-1,3-thiazol-4-yl)methylamino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 86591540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).