N-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]-3,5-bis(trifluoromethyl)benzamide

C23H16F6N4O2 — CID 75282030

IUPACN-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1NC(=O)C=Cc1cncnc1
InChIInChI=1S/C23H16F6N4O2/c1-13-2-4-18(9-19(13)33-20(34)5-3-14-10-30-12-31-11-14)32-21(35)15-6-16(22(24,25)26)8-17(7-15)23(27,28)29/h2-12H,1H3,(H,32,35)(H,33,34)
InChIKeyKHONJIDAJDIEOD-UHFFFAOYSA-N
MW494.40 g/mol
LogP5.73
Rot. Bonds5

About N-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]-3,5-bis(trifluoromethyl)benzamide

N-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 75282030) has the molecular formula C23H16F6N4O2 and a molecular weight of 494.40 g/mol. Its IUPAC name is N-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID75282030
Molecular FormulaC23H16F6N4O2
Molecular Weight494.40 g/mol
Exact Mass494.12
IUPAC NameN-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1NC(=O)C=Cc1cncnc1
InChIInChI=1S/C23H16F6N4O2/c1-13-2-4-18(9-19(13)33-20(34)5-3-14-10-30-12-31-11-14)32-21(35)15-6-16(22(24,25)26)8-17(7-15)23(27,28)29/h2-12H,1H3,(H,32,35)(H,33,34)
InChIKeyKHONJIDAJDIEOD-UHFFFAOYSA-N
XLogP5.73
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.40
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]-3,5-bis(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-methyl-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 88558688
4-fluoro-N-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]benzamide
CID 67494450
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(3-pyrimidin-5-ylprop-2-enoylamino)benzamide
CID 67494132
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)benzamide
CID 67494150
4-(bromomethyl)-N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-3-(trifluoromethyl)benzamide
CID 67494075
N-(3-fluoro-4-methylphenyl)-4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)benzamide
CID 67494655
N-(2,5-dimethylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 2094760
(Z)-N-[5-[(4-fluorophenyl)carbamoylamino]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 67494098
N-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-3-pyridin-3-ylprop-2-enamide
CID 67494118
N-(3-formamido-4-methylphenyl)-3-pyrrolidin-1-yl-5-(trifluoromethyl)benzamide
CID 130182759
N-(4-acetamidophenyl)-3,5-bis(trifluoromethyl)benzamide
CID 4842174
N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-4-(piperidin-1-ylmethyl)benzamide
CID 67494134

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]-3,5-bis(trifluoromethyl)benzamide (CID 75282030) is N-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]-3,5-bis(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1NC(=O)C=Cc1cncnc1.
What is the InChIKey of N-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is KHONJIDAJDIEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N4O2/c1-13-2-4-18(9-19(13)33-20(34)5-3-14-10-30-12-31-11-14)32-21(35)15-6-16(22(24,25)26)8-17(7-15)23(27,28)29/h2-12H,1H3,(H,32,35)(H,33,34).
What are the key properties of N-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]-3,5-bis(trifluoromethyl)benzamide?
N-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 494.40 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 75282030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).