4-(N,N-dimethylcarbamimidoyl)-2-fluoro-N-[2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide

C24H20F4N4O2 — CID 142175164

IUPAC4-(N,N-dimethylcarbamimidoyl)-2-fluoro-N-[2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(C(F)(F)F)cc2)c(F)c1)N(C)C
InChIInChI=1S/C24H20F4N4O2/c1-32(2)21(29)14-7-12-17(19(25)13-14)22(33)31-20-6-4-3-5-18(20)23(34)30-16-10-8-15(9-11-16)24(26,27)28/h3-13,29H,1-2H3,(H,30,34)(H,31,33)/b29-21-
InChIKeyXMEYVKYCVDSTLE-ANYBSYGZSA-N
MW472.44 g/mol
LogP5.24
Rot. Bonds5

About 4-(N,N-dimethylcarbamimidoyl)-2-fluoro-N-[2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide

4-(N,N-dimethylcarbamimidoyl)-2-fluoro-N-[2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide (PubChem CID 142175164) has the molecular formula C24H20F4N4O2 and a molecular weight of 472.44 g/mol. Its IUPAC name is 4-(N,N-dimethylcarbamimidoyl)-2-fluoro-N-[2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name4-(N,N-dimethylcarbamimidoyl)-2-fluoro-N-[2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
PubChem CID142175164
Molecular FormulaC24H20F4N4O2
Molecular Weight472.44 g/mol
Exact Mass472.15
IUPAC Name4-(N,N-dimethylcarbamimidoyl)-2-fluoro-N-[2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(C(F)(F)F)cc2)c(F)c1)N(C)C
InChIInChI=1S/C24H20F4N4O2/c1-32(2)21(29)14-7-12-17(19(25)13-14)22(33)31-20-6-4-3-5-18(20)23(34)30-16-10-8-15(9-11-16)24(26,27)28/h3-13,29H,1-2H3,(H,30,34)(H,31,33)/b29-21-
InChIKeyXMEYVKYCVDSTLE-ANYBSYGZSA-N
XLogP5.24
TPSA85.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.44
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(N,N-dimethylcarbamimidoyl)-2-fluoro-N-[2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide?
The IUPAC name of 4-(N,N-dimethylcarbamimidoyl)-2-fluoro-N-[2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide (CID 142175164) is 4-(N,N-dimethylcarbamimidoyl)-2-fluoro-N-[2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 4-(N,N-dimethylcarbamimidoyl)-2-fluoro-N-[2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide?
The canonical SMILES for 4-(N,N-dimethylcarbamimidoyl)-2-fluoro-N-[2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(C(F)(F)F)cc2)c(F)c1)N(C)C.
What is the InChIKey of 4-(N,N-dimethylcarbamimidoyl)-2-fluoro-N-[2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide?
The InChIKey is XMEYVKYCVDSTLE-ANYBSYGZSA-N. The full InChI is InChI=1S/C24H20F4N4O2/c1-32(2)21(29)14-7-12-17(19(25)13-14)22(33)31-20-6-4-3-5-18(20)23(34)30-16-10-8-15(9-11-16)24(26,27)28/h3-13,29H,1-2H3,(H,30,34)(H,31,33)/b29-21-.
What are the key properties of 4-(N,N-dimethylcarbamimidoyl)-2-fluoro-N-[2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide?
4-(N,N-dimethylcarbamimidoyl)-2-fluoro-N-[2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide has a molecular weight of 472.44 g/mol, XLogP of 5.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N,N-dimethylcarbamimidoyl)-2-fluoro-N-[2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 142175164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).