N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(trifluoromethoxy)benzamide

C23H19ClF3N5O3 — CID 44565789

IUPACN-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(trifluoromethoxy)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C23H19ClF3N5O3/c1-32(2)20(28)13-3-5-14(6-4-13)21(33)30-18-9-8-16(35-23(25,26)27)11-17(18)22(34)31-19-10-7-15(24)12-29-19/h3-12,28H,1-2H3,(H,30,33)(H,29,31,34)/b28-20-
InChIKeyVRKAWVPHBXFMEM-RRAHZORUSA-N
MW505.88 g/mol
LogP5.03
Rot. Bonds6

About N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(trifluoromethoxy)benzamide

N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(trifluoromethoxy)benzamide (PubChem CID 44565789) has the molecular formula C23H19ClF3N5O3 and a molecular weight of 505.88 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(trifluoromethoxy)benzamide
PubChem CID44565789
Molecular FormulaC23H19ClF3N5O3
Molecular Weight505.88 g/mol
Exact Mass505.11
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(trifluoromethoxy)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C23H19ClF3N5O3/c1-32(2)20(28)13-3-5-14(6-4-13)21(33)30-18-9-8-16(35-23(25,26)27)11-17(18)22(34)31-19-10-7-15(24)12-29-19/h3-12,28H,1-2H3,(H,30,33)(H,29,31,34)/b28-20-
InChIKeyVRKAWVPHBXFMEM-RRAHZORUSA-N
XLogP5.03
TPSA107.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.88
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(trifluoromethoxy)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(trifluoromethoxy)benzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(trifluoromethoxy)benzamide (CID 44565789) is N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(trifluoromethoxy)benzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(trifluoromethoxy)benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(trifluoromethoxy)benzamide?
The InChIKey is VRKAWVPHBXFMEM-RRAHZORUSA-N. The full InChI is InChI=1S/C23H19ClF3N5O3/c1-32(2)20(28)13-3-5-14(6-4-13)21(33)30-18-9-8-16(35-23(25,26)27)11-17(18)22(34)31-19-10-7-15(24)12-29-19/h3-12,28H,1-2H3,(H,30,33)(H,29,31,34)/b28-20-.
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(trifluoromethoxy)benzamide?
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(trifluoromethoxy)benzamide has a molecular weight of 505.88 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 44565789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).