(Z)-N-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide

C22H18ClFN4O2 — CID 67494435

IUPAC(Z)-N-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCc1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1NC(=O)/C=C\c1cccnc1
InChIInChI=1S/C22H18ClFN4O2/c1-14-4-6-17(27-22(30)26-16-7-8-19(24)18(23)11-16)12-20(14)28-21(29)9-5-15-3-2-10-25-13-15/h2-13H,1H3,(H,28,29)(H2,26,27,30)/b9-5-
InChIKeyPNIQOGPUOQSRGJ-UITAMQMPSA-N
MW424.86 g/mol
LogP5.48
Rot. Bonds5

About (Z)-N-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide

(Z)-N-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 67494435) has the molecular formula C22H18ClFN4O2 and a molecular weight of 424.86 g/mol. Its IUPAC name is (Z)-N-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID67494435
Molecular FormulaC22H18ClFN4O2
Molecular Weight424.86 g/mol
Exact Mass424.11
IUPAC Name(Z)-N-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCc1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1NC(=O)/C=C\c1cccnc1
InChIInChI=1S/C22H18ClFN4O2/c1-14-4-6-17(27-22(30)26-16-7-8-19(24)18(23)11-16)12-20(14)28-21(29)9-5-15-3-2-10-25-13-15/h2-13H,1H3,(H,28,29)(H2,26,27,30)/b9-5-
InChIKeyPNIQOGPUOQSRGJ-UITAMQMPSA-N
XLogP5.48
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.86
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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
N-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-3-pyridin-3-ylprop-2-enamide
CID 67494118
N-(3-fluoro-4-methylphenyl)-4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)benzamide
CID 67494655
(Z)-N-(2,5-dimethylphenyl)-3-pyridin-3-ylprop-2-enamide
CID 97376539
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
2-methyl-5-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid
CID 77003813
(E)-3-(3-chloro-4-fluorophenyl)-N-(5-fluoro-2-methylphenyl)prop-2-enamide
CID 9097738
(E)-N-(3-chlorophenyl)-3-pyridin-3-ylprop-2-enamide
CID 47148186
N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-4-(piperidin-1-ylmethyl)benzamide
CID 67494134
4-(bromomethyl)-N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-3-(trifluoromethyl)benzamide
CID 67494075
(E)-N-(2,4-difluorophenyl)-3-pyridin-3-ylprop-2-enamide
CID 47148193

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (Z)-N-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide (CID 67494435) is (Z)-N-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (Z)-N-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (Z)-N-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide is Cc1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1NC(=O)/C=C\c1cccnc1.
What is the InChIKey of (Z)-N-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is PNIQOGPUOQSRGJ-UITAMQMPSA-N. The full InChI is InChI=1S/C22H18ClFN4O2/c1-14-4-6-17(27-22(30)26-16-7-8-19(24)18(23)11-16)12-20(14)28-21(29)9-5-15-3-2-10-25-13-15/h2-13H,1H3,(H,28,29)(H2,26,27,30)/b9-5-.
What are the key properties of (Z)-N-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide?
(Z)-N-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 424.86 g/mol, XLogP of 5.48, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 67494435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).