2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(3-methylsulfonylpyrrolidin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide

C29H28ClF6N3O3S — CID 11467890

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(3-methylsulfonylpyrrolidin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N2CCC(S(C)(=O)=O)C2)cc1-c1ccccc1Cl
InChIInChI=1S/C29H28ClF6N3O3S/c1-27(2,17-11-18(28(31,32)33)13-19(12-17)29(34,35)36)26(40)38(3)24-15-37-25(39-10-9-20(16-39)43(4,41)42)14-22(24)21-7-5-6-8-23(21)30/h5-8,11-15,20H,9-10,16H2,1-4H3
InChIKeyJITHLUVUJPKZKC-UHFFFAOYSA-N
MW648.07 g/mol
LogP7.00
Rot. Bonds6

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(3-methylsulfonylpyrrolidin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(3-methylsulfonylpyrrolidin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 11467890) has the molecular formula C29H28ClF6N3O3S and a molecular weight of 648.07 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(3-methylsulfonylpyrrolidin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(3-methylsulfonylpyrrolidin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide
PubChem CID11467890
Molecular FormulaC29H28ClF6N3O3S
Molecular Weight648.07 g/mol
Exact Mass647.14
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(3-methylsulfonylpyrrolidin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N2CCC(S(C)(=O)=O)C2)cc1-c1ccccc1Cl
InChIInChI=1S/C29H28ClF6N3O3S/c1-27(2,17-11-18(28(31,32)33)13-19(12-17)29(34,35)36)26(40)38(3)24-15-37-25(39-10-9-20(16-39)43(4,41)42)14-22(24)21-7-5-6-8-23(21)30/h5-8,11-15,20H,9-10,16H2,1-4H3
InChIKeyJITHLUVUJPKZKC-UHFFFAOYSA-N
XLogP7.00
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.07
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-[3-[acetyl(ethyl)amino]pyrrolidin-1-yl]-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 11285241
N-[6-(4-acetylpiperazin-1-yl)-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 11227422
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-methyl-4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide
CID 11479439
2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]propanamide
CID 87305056
N-[6-[4-acetamido-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 11239232
2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)-3-pyridinyl]propanamide
CID 11556066
2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]propanamide
CID 11621569
N-[6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 149492990
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
CID 86597702
N,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)-3-pyridinyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]propanamide
CID 58694605
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,5-dichlorophenyl)-6-[3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
CID 87304578
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide;1-methylpiperazine
CID 164969559

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(3-methylsulfonylpyrrolidin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(3-methylsulfonylpyrrolidin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide (CID 11467890) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(3-methylsulfonylpyrrolidin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(3-methylsulfonylpyrrolidin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(3-methylsulfonylpyrrolidin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide is CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N2CCC(S(C)(=O)=O)C2)cc1-c1ccccc1Cl.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(3-methylsulfonylpyrrolidin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide?
The InChIKey is JITHLUVUJPKZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF6N3O3S/c1-27(2,17-11-18(28(31,32)33)13-19(12-17)29(34,35)36)26(40)38(3)24-15-37-25(39-10-9-20(16-39)43(4,41)42)14-22(24)21-7-5-6-8-23(21)30/h5-8,11-15,20H,9-10,16H2,1-4H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(3-methylsulfonylpyrrolidin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(3-methylsulfonylpyrrolidin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 648.07 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(3-methylsulfonylpyrrolidin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 11467890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).