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

C23H19ClF3N5O2 — CID 44565623

IUPACN-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(trifluoromethyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C23H19ClF3N5O2/c1-32(2)20(28)13-3-5-14(6-4-13)21(33)30-18-9-7-15(23(25,26)27)11-17(18)22(34)31-19-10-8-16(24)12-29-19/h3-12,28H,1-2H3,(H,30,33)(H,29,31,34)/b28-20-
InChIKeyPVQXHDHTHZOMLR-RRAHZORUSA-N
MW489.89 g/mol
LogP5.15
Rot. Bonds5

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

N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(trifluoromethyl)benzamide (PubChem CID 44565623) has the molecular formula C23H19ClF3N5O2 and a molecular weight of 489.89 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(trifluoromethyl)benzamide
PubChem CID44565623
Molecular FormulaC23H19ClF3N5O2
Molecular Weight489.89 g/mol
Exact Mass489.12
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(trifluoromethyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C23H19ClF3N5O2/c1-32(2)20(28)13-3-5-14(6-4-13)21(33)30-18-9-7-15(23(25,26)27)11-17(18)22(34)31-19-10-8-16(24)12-29-19/h3-12,28H,1-2H3,(H,30,33)(H,29,31,34)/b28-20-
InChIKeyPVQXHDHTHZOMLR-RRAHZORUSA-N
XLogP5.15
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.89
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(trifluoromethyl)benzamide (CID 44565623) is N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(trifluoromethyl)benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(C(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-(trifluoromethyl)benzamide?
The InChIKey is PVQXHDHTHZOMLR-RRAHZORUSA-N. The full InChI is InChI=1S/C23H19ClF3N5O2/c1-32(2)20(28)13-3-5-14(6-4-13)21(33)30-18-9-7-15(23(25,26)27)11-17(18)22(34)31-19-10-8-16(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-(trifluoromethyl)benzamide?
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(trifluoromethyl)benzamide has a molecular weight of 489.89 g/mol, XLogP of 5.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 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-(trifluoromethyl)benzamide is sourced from PubChem (CID 44565623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).