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

C30H29ClF6N4O2 — CID 11227422

IUPACN-[6-(4-acetylpiperazin-1-yl)-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
SMILESCC(=O)N1CCN(c2cc(-c3ccccc3Cl)c(N(C)C(=O)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn2)CC1
InChIInChI=1S/C30H29ClF6N4O2/c1-18(42)40-9-11-41(12-10-40)26-16-23(22-7-5-6-8-24(22)31)25(17-38-26)39(4)27(43)28(2,3)19-13-20(29(32,33)34)15-21(14-19)30(35,36)37/h5-8,13-17H,9-12H2,1-4H3
InChIKeyKVVQMKLWVFNVEW-UHFFFAOYSA-N
MW627.03 g/mol
LogP7.05
Rot. Bonds5

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

N-[6-(4-acetylpiperazin-1-yl)-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide (PubChem CID 11227422) has the molecular formula C30H29ClF6N4O2 and a molecular weight of 627.03 g/mol. Its IUPAC name is N-[6-(4-acetylpiperazin-1-yl)-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[6-(4-acetylpiperazin-1-yl)-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
PubChem CID11227422
Molecular FormulaC30H29ClF6N4O2
Molecular Weight627.03 g/mol
Exact Mass626.19
IUPAC NameN-[6-(4-acetylpiperazin-1-yl)-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
SMILESCC(=O)N1CCN(c2cc(-c3ccccc3Cl)c(N(C)C(=O)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn2)CC1
InChIInChI=1S/C30H29ClF6N4O2/c1-18(42)40-9-11-41(12-10-40)26-16-23(22-7-5-6-8-24(22)31)25(17-38-26)39(4)27(43)28(2,3)19-13-20(29(32,33)34)15-21(14-19)30(35,36)37/h5-8,13-17H,9-12H2,1-4H3
InChIKeyKVVQMKLWVFNVEW-UHFFFAOYSA-N
XLogP7.05
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.03
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(3-methylsulfonylpyrrolidin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide
CID 11467890
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
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
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-[4-(2-chlorophenyl)-6-(2-methyl-4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide
CID 11479439
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
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
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-[4-(2-chlorophenyl)-6-(2-hydroxyethoxy)-3-pyridinyl]-N,2-dimethylpropanamide
CID 11584906
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(2R)-1-hydroxypropan-2-yl]amino]-3-pyridinyl]-N,2-dimethylpropanamide
CID 87304259
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide;hydrochloride
CID 18403358
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(2,5-dioxopyrrolidin-1-yl)-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
CID 10231820

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-acetylpiperazin-1-yl)-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?
The IUPAC name of N-[6-(4-acetylpiperazin-1-yl)-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide (CID 11227422) is N-[6-(4-acetylpiperazin-1-yl)-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide.
What is the SMILES notation for N-[6-(4-acetylpiperazin-1-yl)-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?
The canonical SMILES for N-[6-(4-acetylpiperazin-1-yl)-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide is CC(=O)N1CCN(c2cc(-c3ccccc3Cl)c(N(C)C(=O)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn2)CC1.
What is the InChIKey of N-[6-(4-acetylpiperazin-1-yl)-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?
The InChIKey is KVVQMKLWVFNVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF6N4O2/c1-18(42)40-9-11-41(12-10-40)26-16-23(22-7-5-6-8-24(22)31)25(17-38-26)39(4)27(43)28(2,3)19-13-20(29(32,33)34)15-21(14-19)30(35,36)37/h5-8,13-17H,9-12H2,1-4H3.
What are the key properties of N-[6-(4-acetylpiperazin-1-yl)-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?
N-[6-(4-acetylpiperazin-1-yl)-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide has a molecular weight of 627.03 g/mol, XLogP of 7.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-acetylpiperazin-1-yl)-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 11227422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).