N-[4-(2-chloro-3-pyridinyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide

C20H15ClF3N3O3S — CID 86670825

IUPACN-[4-(2-chloro-3-pyridinyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide
SMILESCN(C(=O)c1cc(C(F)(F)F)cc(S(C)(=O)=O)c1)c1cnccc1-c1cccnc1Cl
InChIInChI=1S/C20H15ClF3N3O3S/c1-27(17-11-25-7-5-15(17)16-4-3-6-26-18(16)21)19(28)12-8-13(20(22,23)24)10-14(9-12)31(2,29)30/h3-11H,1-2H3
InChIKeyUKZMXNAAJAAGMS-UHFFFAOYSA-N
MW469.87 g/mol
LogP4.50
Rot. Bonds4

About N-[4-(2-chloro-3-pyridinyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide

N-[4-(2-chloro-3-pyridinyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide (PubChem CID 86670825) has the molecular formula C20H15ClF3N3O3S and a molecular weight of 469.87 g/mol. Its IUPAC name is N-[4-(2-chloro-3-pyridinyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(2-chloro-3-pyridinyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide
PubChem CID86670825
Molecular FormulaC20H15ClF3N3O3S
Molecular Weight469.87 g/mol
Exact Mass469.05
IUPAC NameN-[4-(2-chloro-3-pyridinyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide
SMILESCN(C(=O)c1cc(C(F)(F)F)cc(S(C)(=O)=O)c1)c1cnccc1-c1cccnc1Cl
InChIInChI=1S/C20H15ClF3N3O3S/c1-27(17-11-25-7-5-15(17)16-4-3-6-26-18(16)21)19(28)12-8-13(20(22,23)24)10-14(9-12)31(2,29)30/h3-11H,1-2H3
InChIKeyUKZMXNAAJAAGMS-UHFFFAOYSA-N
XLogP4.50
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.87
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-[6-chloro-5-[[2-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-N-methylpyridine-3-carboxamide
CID 162654796
5-[6-chloro-5-[(2,4-difluorophenyl)sulfonylamino]-3-pyridinyl]-N-methylpyridine-3-carboxamide
CID 162665982
2-(4-Chlorophenyl)-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-2-pyridin-3-ylethanone
CID 76321102
N-(6-chloro-3-pyridinyl)-3-fluoro-4-(2-methylpropylsulfonyl)benzamide
CID 18378784
N-(6-chloro-3-pyridinyl)-3-fluoro-4-[(4-fluorophenyl)methylsulfonyl]benzamide
CID 18378797
Cambridge id 6674142
CID 1117984
[4-(4-Chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone
CID 70685475
N-(6-chloro-3-pyridinyl)-3-fluoro-4-(4-fluorophenyl)sulfonylbenzamide
CID 70692536
5-[6-chloro-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-N-methylpyridine-3-carboxamide
CID 162655335
5-[6-chloro-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-N-methylpyridine-3-carboxamide
CID 162661699
3-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-N-methylbenzamide
CID 141754979
N-(2-Chloro-5-fluoro-[3,4']bipyridinyl-3'-yl)-N-methyl-3,5-bis-trifluoromethyl-benzamide
CID 60197496

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloro-3-pyridinyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(2-chloro-3-pyridinyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide (CID 86670825) is N-[4-(2-chloro-3-pyridinyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(2-chloro-3-pyridinyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(2-chloro-3-pyridinyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide is CN(C(=O)c1cc(C(F)(F)F)cc(S(C)(=O)=O)c1)c1cnccc1-c1cccnc1Cl.
What is the InChIKey of N-[4-(2-chloro-3-pyridinyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
The InChIKey is UKZMXNAAJAAGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O3S/c1-27(17-11-25-7-5-15(17)16-4-3-6-26-18(16)21)19(28)12-8-13(20(22,23)24)10-14(9-12)31(2,29)30/h3-11H,1-2H3.
What are the key properties of N-[4-(2-chloro-3-pyridinyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
N-[4-(2-chloro-3-pyridinyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide has a molecular weight of 469.87 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloro-3-pyridinyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 86670825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).