1-N-benzyl-4,5-dichloro-3-N-(5-chloro-2-pyridinyl)-2-fluorobenzene-1,3-dicarboxamide

C20H13Cl3FN3O2 — CID 171463799

IUPAC1-N-benzyl-4,5-dichloro-3-N-(5-chloro-2-pyridinyl)-2-fluorobenzene-1,3-dicarboxamide
SMILESO=C(NCc1ccccc1)c1cc(Cl)c(Cl)c(C(=O)Nc2ccc(Cl)cn2)c1F
InChIInChI=1S/C20H13Cl3FN3O2/c21-12-6-7-15(25-10-12)27-20(29)16-17(23)14(22)8-13(18(16)24)19(28)26-9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,26,28)(H,25,27,29)
InChIKeyWMMASFZYNKENJH-UHFFFAOYSA-N
MW452.70 g/mol
LogP5.36
Rot. Bonds5

About 1-N-benzyl-4,5-dichloro-3-N-(5-chloro-2-pyridinyl)-2-fluorobenzene-1,3-dicarboxamide

1-N-benzyl-4,5-dichloro-3-N-(5-chloro-2-pyridinyl)-2-fluorobenzene-1,3-dicarboxamide (PubChem CID 171463799) has the molecular formula C20H13Cl3FN3O2 and a molecular weight of 452.70 g/mol. Its IUPAC name is 1-N-benzyl-4,5-dichloro-3-N-(5-chloro-2-pyridinyl)-2-fluorobenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-benzyl-4,5-dichloro-3-N-(5-chloro-2-pyridinyl)-2-fluorobenzene-1,3-dicarboxamide
PubChem CID171463799
Molecular FormulaC20H13Cl3FN3O2
Molecular Weight452.70 g/mol
Exact Mass451.01
IUPAC Name1-N-benzyl-4,5-dichloro-3-N-(5-chloro-2-pyridinyl)-2-fluorobenzene-1,3-dicarboxamide
SMILESO=C(NCc1ccccc1)c1cc(Cl)c(Cl)c(C(=O)Nc2ccc(Cl)cn2)c1F
InChIInChI=1S/C20H13Cl3FN3O2/c21-12-6-7-15(25-10-12)27-20(29)16-17(23)14(22)8-13(18(16)24)19(28)26-9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,26,28)(H,25,27,29)
InChIKeyWMMASFZYNKENJH-UHFFFAOYSA-N
XLogP5.36
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.70
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4,5-dichloro-1-N,2-N-bis(5-chloro-2-pyridinyl)benzene-1,2-dicarboxamide
CID 3421055
N-(5-chloro-2-pyridinyl)-2-fluorobenzamide;hydrochloride
CID 163325720
N-benzyl-5-chloro-2,4-dihydroxybenzamide
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N-[(4-chlorophenyl)methyl]-6-(2-fluoroanilino)pyridine-3-carboxamide
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N-benzyl-2-[(2-chloro-5-fluorobenzoyl)amino]pyridine-4-carboxamide
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2-chloro-N-[(4-chlorophenyl)methyl]-3-fluoropyridine-4-carboxamide
CID 110851489
N-(5-anilino-2-pyridinyl)-2-chloro-6-fluorobenzamide
CID 113031217
2-amino-N-(5-chloro-2-pyridinyl)-4,5-difluorobenzamide
CID 21072646
N-benzyl-4-chloro-1-hydroxynaphthalene-2-carboxamide
CID 20816888
2-(benzylamino)-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide
CID 109255380
2-chloro-6-fluoro-N-[5-(pyridin-3-ylmethylamino)-2-pyridinyl]benzamide
CID 113027789
N-benzyl-5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(dimethylamino)benzamide
CID 42659105

Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-4,5-dichloro-3-N-(5-chloro-2-pyridinyl)-2-fluorobenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-benzyl-4,5-dichloro-3-N-(5-chloro-2-pyridinyl)-2-fluorobenzene-1,3-dicarboxamide (CID 171463799) is 1-N-benzyl-4,5-dichloro-3-N-(5-chloro-2-pyridinyl)-2-fluorobenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-benzyl-4,5-dichloro-3-N-(5-chloro-2-pyridinyl)-2-fluorobenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-benzyl-4,5-dichloro-3-N-(5-chloro-2-pyridinyl)-2-fluorobenzene-1,3-dicarboxamide is O=C(NCc1ccccc1)c1cc(Cl)c(Cl)c(C(=O)Nc2ccc(Cl)cn2)c1F.
What is the InChIKey of 1-N-benzyl-4,5-dichloro-3-N-(5-chloro-2-pyridinyl)-2-fluorobenzene-1,3-dicarboxamide?
The InChIKey is WMMASFZYNKENJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl3FN3O2/c21-12-6-7-15(25-10-12)27-20(29)16-17(23)14(22)8-13(18(16)24)19(28)26-9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,26,28)(H,25,27,29).
What are the key properties of 1-N-benzyl-4,5-dichloro-3-N-(5-chloro-2-pyridinyl)-2-fluorobenzene-1,3-dicarboxamide?
1-N-benzyl-4,5-dichloro-3-N-(5-chloro-2-pyridinyl)-2-fluorobenzene-1,3-dicarboxamide has a molecular weight of 452.70 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-4,5-dichloro-3-N-(5-chloro-2-pyridinyl)-2-fluorobenzene-1,3-dicarboxamide is sourced from PubChem (CID 171463799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).