N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenyl)-6-pyridin-2-ylsulfonylpyridine-3-carboxamide

C28H21F6N3O3S — CID 10145228

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenyl)-6-pyridin-2-ylsulfonylpyridine-3-carboxamide
SMILESCc1ccccc1-c1cc(S(=O)(=O)c2ccccn2)ncc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H21F6N3O3S/c1-17-7-3-4-8-21(17)22-14-25(41(39,40)24-9-5-6-10-35-24)36-15-23(22)26(38)37(2)16-18-11-19(27(29,30)31)13-20(12-18)28(32,33)34/h3-15H,16H2,1-2H3
InChIKeyKXGXHJWTQFOKTP-UHFFFAOYSA-N
MW593.55 g/mol
LogP6.59
Rot. Bonds6

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenyl)-6-pyridin-2-ylsulfonylpyridine-3-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenyl)-6-pyridin-2-ylsulfonylpyridine-3-carboxamide (PubChem CID 10145228) has the molecular formula C28H21F6N3O3S and a molecular weight of 593.55 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenyl)-6-pyridin-2-ylsulfonylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenyl)-6-pyridin-2-ylsulfonylpyridine-3-carboxamide
PubChem CID10145228
Molecular FormulaC28H21F6N3O3S
Molecular Weight593.55 g/mol
Exact Mass593.12
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenyl)-6-pyridin-2-ylsulfonylpyridine-3-carboxamide
SMILESCc1ccccc1-c1cc(S(=O)(=O)c2ccccn2)ncc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H21F6N3O3S/c1-17-7-3-4-8-21(17)22-14-25(41(39,40)24-9-5-6-10-35-24)36-15-23(22)26(38)37(2)16-18-11-19(27(29,30)31)13-20(12-18)28(32,33)34/h3-15H,16H2,1-2H3
InChIKeyKXGXHJWTQFOKTP-UHFFFAOYSA-N
XLogP6.59
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.55
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenyl)-6-(pyridine-4-carbonyl)pyridine-3-carboxamide
CID 23502866
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3-hydroxypropoxy)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
CID 10279873
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-methoxyphenyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
CID 23502810
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-iodopiperazin-1-yl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
CID 139298129
6-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
CID 18403324
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chlorophenyl)-N-methyl-2-methylsulfonylpyrimidine-5-carboxamide
CID 54009887
N-[[3,4-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenyl)-6-(2-methyl-4-pyridinyl)pyridine-3-carboxamide
CID 10209197
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylbenzamide;1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine
CID 172846693
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)propoxy]-N-methyl-5-(2-methylphenyl)pyrimidine-4-carboxamide;2-(dimethylamino)propan-1-ol
CID 161355286
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chlorophenyl)-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide
CID 54299681
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-bromophenyl)-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide
CID 54231163
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylpyrimidine-5-carboxamide
CID 142667584

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenyl)-6-pyridin-2-ylsulfonylpyridine-3-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenyl)-6-pyridin-2-ylsulfonylpyridine-3-carboxamide (CID 10145228) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenyl)-6-pyridin-2-ylsulfonylpyridine-3-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenyl)-6-pyridin-2-ylsulfonylpyridine-3-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenyl)-6-pyridin-2-ylsulfonylpyridine-3-carboxamide is Cc1ccccc1-c1cc(S(=O)(=O)c2ccccn2)ncc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenyl)-6-pyridin-2-ylsulfonylpyridine-3-carboxamide?
The InChIKey is KXGXHJWTQFOKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F6N3O3S/c1-17-7-3-4-8-21(17)22-14-25(41(39,40)24-9-5-6-10-35-24)36-15-23(22)26(38)37(2)16-18-11-19(27(29,30)31)13-20(12-18)28(32,33)34/h3-15H,16H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenyl)-6-pyridin-2-ylsulfonylpyridine-3-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenyl)-6-pyridin-2-ylsulfonylpyridine-3-carboxamide has a molecular weight of 593.55 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenyl)-6-pyridin-2-ylsulfonylpyridine-3-carboxamide is sourced from PubChem (CID 10145228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).