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

C23H17ClF3N3O2 — CID 67494150

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)benzamide
SMILESCc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C=Cc1cccnc1
InChIInChI=1S/C23H17ClF3N3O2/c1-14-4-6-16(11-20(14)30-21(31)9-5-15-3-2-10-28-13-15)22(32)29-17-7-8-19(24)18(12-17)23(25,26)27/h2-13H,1H3,(H,29,32)(H,30,31)
InChIKeyHNJKVDUACLIPMB-UHFFFAOYSA-N
MW459.86 g/mol
LogP5.97
Rot. Bonds5

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)benzamide (PubChem CID 67494150) has the molecular formula C23H17ClF3N3O2 and a molecular weight of 459.86 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)benzamide
PubChem CID67494150
Molecular FormulaC23H17ClF3N3O2
Molecular Weight459.86 g/mol
Exact Mass459.10
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)benzamide
SMILESCc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C=Cc1cccnc1
InChIInChI=1S/C23H17ClF3N3O2/c1-14-4-6-16(11-20(14)30-21(31)9-5-15-3-2-10-28-13-15)22(32)29-17-7-8-19(24)18(12-17)23(25,26)27/h2-13H,1H3,(H,29,32)(H,30,31)
InChIKeyHNJKVDUACLIPMB-UHFFFAOYSA-N
XLogP5.97
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.86
LogP ≤ 55.97
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

N-(3-fluoro-4-methylphenyl)-4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)benzamide
CID 67494655
4-(bromomethyl)-N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-3-(trifluoromethyl)benzamide
CID 67494075
N-[4-methyl-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 88558688
(Z)-N-[5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 67494435
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-3-pyridinyl)prop-2-enamide
CID 72687429
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzamide
CID 66552788
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
(Z)-N-(2,5-dimethylphenyl)-3-pyridin-3-ylprop-2-enamide
CID 97376539
N-[2-methyl-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-3-pyridin-3-ylprop-2-enamide
CID 67494118
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 715676
N-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 75282030

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)benzamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)benzamide (CID 67494150) is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)benzamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)benzamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)benzamide is Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C=Cc1cccnc1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)benzamide?
The InChIKey is HNJKVDUACLIPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3O2/c1-14-4-6-16(11-20(14)30-21(31)9-5-15-3-2-10-28-13-15)22(32)29-17-7-8-19(24)18(12-17)23(25,26)27/h2-13H,1H3,(H,29,32)(H,30,31).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)benzamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)benzamide has a molecular weight of 459.86 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)benzamide is sourced from PubChem (CID 67494150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).