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

C24H21ClF3N5O3 — CID 44565790

IUPACN-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(2,2,2-trifluoroethoxy)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(OCC(F)(F)F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C24H21ClF3N5O3/c1-33(2)21(29)14-3-5-15(6-4-14)22(34)31-19-9-8-17(36-13-24(26,27)28)11-18(19)23(35)32-20-10-7-16(25)12-30-20/h3-12,29H,13H2,1-2H3,(H,31,34)(H,30,32,35)/b29-21-
InChIKeyRQPULMZJFUJILJ-ANYBSYGZSA-N
MW519.91 g/mol
LogP5.07
Rot. Bonds7

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

N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 44565790) has the molecular formula C24H21ClF3N5O3 and a molecular weight of 519.91 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(2,2,2-trifluoroethoxy)benzamide
PubChem CID44565790
Molecular FormulaC24H21ClF3N5O3
Molecular Weight519.91 g/mol
Exact Mass519.13
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(2,2,2-trifluoroethoxy)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(OCC(F)(F)F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C24H21ClF3N5O3/c1-33(2)21(29)14-3-5-15(6-4-14)22(34)31-19-9-8-17(36-13-24(26,27)28)11-18(19)23(35)32-20-10-7-16(25)12-30-20/h3-12,29H,13H2,1-2H3,(H,31,34)(H,30,32,35)/b29-21-
InChIKeyRQPULMZJFUJILJ-ANYBSYGZSA-N
XLogP5.07
TPSA107.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.91
LogP ≤ 55.07
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'}

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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-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(2,2,2-trifluoroethoxy)benzamide (CID 44565790) is N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(2,2,2-trifluoroethoxy)benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(OCC(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-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is RQPULMZJFUJILJ-ANYBSYGZSA-N. The full InChI is InChI=1S/C24H21ClF3N5O3/c1-33(2)21(29)14-3-5-15(6-4-14)22(34)31-19-9-8-17(36-13-24(26,27)28)11-18(19)23(35)32-20-10-7-16(25)12-30-20/h3-12,29H,13H2,1-2H3,(H,31,34)(H,30,32,35)/b29-21-.
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(2,2,2-trifluoroethoxy)benzamide?
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 519.91 g/mol, XLogP of 5.07, 7 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-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 44565790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).