N-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-3-pyridin-3-ylprop-2-enamide

C23H19F3N4O3 — CID 67494118

IUPACN-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCc1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1NC(=O)C=Cc1cccnc1
InChIInChI=1S/C23H19F3N4O3/c1-15-4-6-18(13-20(15)30-21(31)11-5-16-3-2-12-27-14-16)29-22(32)28-17-7-9-19(10-8-17)33-23(24,25)26/h2-14H,1H3,(H,30,31)(H2,28,29,32)
InChIKeyLUMBKRGIXOSZSF-UHFFFAOYSA-N
MW456.42 g/mol
LogP5.58
Rot. Bonds6

About N-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-3-pyridin-3-ylprop-2-enamide

N-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 67494118) has the molecular formula C23H19F3N4O3 and a molecular weight of 456.42 g/mol. Its IUPAC name is N-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound NameN-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID67494118
Molecular FormulaC23H19F3N4O3
Molecular Weight456.42 g/mol
Exact Mass456.14
IUPAC NameN-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCc1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1NC(=O)C=Cc1cccnc1
InChIInChI=1S/C23H19F3N4O3/c1-15-4-6-18(13-20(15)30-21(31)11-5-16-3-2-12-27-14-16)29-22(32)28-17-7-9-19(10-8-17)33-23(24,25)26/h2-14H,1H3,(H,30,31)(H2,28,29,32)
InChIKeyLUMBKRGIXOSZSF-UHFFFAOYSA-N
XLogP5.58
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.42
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[5-[(4-fluorophenyl)carbamoylamino]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 67494098
(Z)-N-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 67494435
N-[4-methyl-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 88558688
(Z)-N-(2,5-dimethylphenyl)-3-pyridin-3-ylprop-2-enamide
CID 97376539
N-(3-fluoro-4-methylphenyl)-4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)benzamide
CID 67494655
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
2-methyl-5-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid
CID 77003813
3-phenyl-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 708108
N-(3-methylphenyl)-3-pyridin-3-ylprop-2-enamide
CID 71899114
3-methyl-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid
CID 43169386
(E)-N-(4-fluoro-3-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 6041461

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of N-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-3-pyridin-3-ylprop-2-enamide (CID 67494118) is N-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for N-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for N-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-3-pyridin-3-ylprop-2-enamide is Cc1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1NC(=O)C=Cc1cccnc1.
What is the InChIKey of N-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is LUMBKRGIXOSZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3/c1-15-4-6-18(13-20(15)30-21(31)11-5-16-3-2-12-27-14-16)29-22(32)28-17-7-9-19(10-8-17)33-23(24,25)26/h2-14H,1H3,(H,30,31)(H2,28,29,32).
What are the key properties of N-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-3-pyridin-3-ylprop-2-enamide?
N-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 456.42 g/mol, XLogP of 5.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 67494118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).