4-(bromomethyl)-N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-3-(trifluoromethyl)benzamide

C24H19BrF3N3O2 — CID 67494075

IUPAC4-(bromomethyl)-N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CBr)c(C(F)(F)F)c2)cc1NC(=O)C=Cc1cccnc1
InChIInChI=1S/C24H19BrF3N3O2/c1-15-4-8-19(12-21(15)31-22(32)9-5-16-3-2-10-29-14-16)30-23(33)17-6-7-18(13-25)20(11-17)24(26,27)28/h2-12,14H,13H2,1H3,(H,30,33)(H,31,32)
InChIKeyOJLINNLVESINBH-UHFFFAOYSA-N
MW518.33 g/mol
LogP6.21
Rot. Bonds6

About 4-(bromomethyl)-N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-3-(trifluoromethyl)benzamide

4-(bromomethyl)-N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 67494075) has the molecular formula C24H19BrF3N3O2 and a molecular weight of 518.33 g/mol. Its IUPAC name is 4-(bromomethyl)-N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-3-(trifluoromethyl)benzamide
PubChem CID67494075
Molecular FormulaC24H19BrF3N3O2
Molecular Weight518.33 g/mol
Exact Mass517.06
IUPAC Name4-(bromomethyl)-N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CBr)c(C(F)(F)F)c2)cc1NC(=O)C=Cc1cccnc1
InChIInChI=1S/C24H19BrF3N3O2/c1-15-4-8-19(12-21(15)31-22(32)9-5-16-3-2-10-29-14-16)30-23(33)17-6-7-18(13-25)20(11-17)24(26,27)28/h2-12,14H,13H2,1H3,(H,30,33)(H,31,32)
InChIKeyOJLINNLVESINBH-UHFFFAOYSA-N
XLogP6.21
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.33
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)benzamide
CID 67494150
N-[4-methyl-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 88558688
N-(3-fluoro-4-methylphenyl)-4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)benzamide
CID 67494655
N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-4-(piperidin-1-ylmethyl)benzamide
CID 67494134
(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-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 75282030
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzamide
CID 66552788
(Z)-N-(2,5-dimethylphenyl)-3-pyridin-3-ylprop-2-enamide
CID 97376539
(Z)-N-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 67494435
4-fluoro-N-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]benzamide
CID 67494450
(E)-N-[2-methyl-5-[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]phenyl]-3-pyridin-3-ylprop-2-enamide
CID 159824652

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-(bromomethyl)-N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-3-(trifluoromethyl)benzamide (CID 67494075) is 4-(bromomethyl)-N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-(bromomethyl)-N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-(bromomethyl)-N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CBr)c(C(F)(F)F)c2)cc1NC(=O)C=Cc1cccnc1.
What is the InChIKey of 4-(bromomethyl)-N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is OJLINNLVESINBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrF3N3O2/c1-15-4-8-19(12-21(15)31-22(32)9-5-16-3-2-10-29-14-16)30-23(33)17-6-7-18(13-25)20(11-17)24(26,27)28/h2-12,14H,13H2,1H3,(H,30,33)(H,31,32).
What are the key properties of 4-(bromomethyl)-N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-3-(trifluoromethyl)benzamide?
4-(bromomethyl)-N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 518.33 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 67494075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).