4-[(prop-2-enoylamino)methyl]-N-[pyridin-3-yl-[3-(trifluoromethyl)phenyl]methyl]benzamide

C24H20F3N3O2 — CID 154858591

IUPAC4-[(prop-2-enoylamino)methyl]-N-[pyridin-3-yl-[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESC=CC(=O)NCc1ccc(C(=O)NC(c2cccnc2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H20F3N3O2/c1-2-21(31)29-14-16-8-10-17(11-9-16)23(32)30-22(19-6-4-12-28-15-19)18-5-3-7-20(13-18)24(25,26)27/h2-13,15,22H,1,14H2,(H,29,31)(H,30,32)
InChIKeyNYXRKJDXSGJFCP-UHFFFAOYSA-N
MW439.44 g/mol
LogP4.42
Rot. Bonds7

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

4-[(prop-2-enoylamino)methyl]-N-[pyridin-3-yl-[3-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 154858591) has the molecular formula C24H20F3N3O2 and a molecular weight of 439.44 g/mol. Its IUPAC name is 4-[(prop-2-enoylamino)methyl]-N-[pyridin-3-yl-[3-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[(prop-2-enoylamino)methyl]-N-[pyridin-3-yl-[3-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID154858591
Molecular FormulaC24H20F3N3O2
Molecular Weight439.44 g/mol
Exact Mass439.15
IUPAC Name4-[(prop-2-enoylamino)methyl]-N-[pyridin-3-yl-[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESC=CC(=O)NCc1ccc(C(=O)NC(c2cccnc2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H20F3N3O2/c1-2-21(31)29-14-16-8-10-17(11-9-16)23(32)30-22(19-6-4-12-28-15-19)18-5-3-7-20(13-18)24(25,26)27/h2-13,15,22H,1,14H2,(H,29,31)(H,30,32)
InChIKeyNYXRKJDXSGJFCP-UHFFFAOYSA-N
XLogP4.42
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[phenyl-(prop-2-enoylamino)methyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 135302446
N-[(4-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 154867848
(E)-3-pyridin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 38108420
N-[(1S)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 124565620
N-[1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 43699818
N-benzhydryl-3-(trifluoromethyl)benzamide
CID 3549490
N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 34360937
N-butan-2-yl-4-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111267103
N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
CID 12883301
N-hydroxy-4-[[pyridin-3-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]benzamide
CID 174310052
(1R)-N-[(2-methylpyrazol-3-yl)methyl]-1-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]methanamine
CID 124569878
N-[3-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 51939972

Frequently Asked Questions

What is the IUPAC name of 4-[(prop-2-enoylamino)methyl]-N-[pyridin-3-yl-[3-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-[(prop-2-enoylamino)methyl]-N-[pyridin-3-yl-[3-(trifluoromethyl)phenyl]methyl]benzamide (CID 154858591) is 4-[(prop-2-enoylamino)methyl]-N-[pyridin-3-yl-[3-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[(prop-2-enoylamino)methyl]-N-[pyridin-3-yl-[3-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-[(prop-2-enoylamino)methyl]-N-[pyridin-3-yl-[3-(trifluoromethyl)phenyl]methyl]benzamide is C=CC(=O)NCc1ccc(C(=O)NC(c2cccnc2)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[(prop-2-enoylamino)methyl]-N-[pyridin-3-yl-[3-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is NYXRKJDXSGJFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O2/c1-2-21(31)29-14-16-8-10-17(11-9-16)23(32)30-22(19-6-4-12-28-15-19)18-5-3-7-20(13-18)24(25,26)27/h2-13,15,22H,1,14H2,(H,29,31)(H,30,32).
What are the key properties of 4-[(prop-2-enoylamino)methyl]-N-[pyridin-3-yl-[3-(trifluoromethyl)phenyl]methyl]benzamide?
4-[(prop-2-enoylamino)methyl]-N-[pyridin-3-yl-[3-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 439.44 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(prop-2-enoylamino)methyl]-N-[pyridin-3-yl-[3-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 154858591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).