N-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide

C33H42F3N7O6S — CID 162769711

IUPACN-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide
SMILESCCC(=O)NCCOCCOCCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(S(C)(=O)=O)c4)n3)cc2)CC1
InChIInChI=1S/C33H42F3N7O6S/c1-3-29(44)37-11-17-48-19-20-49-18-16-42-12-14-43(15-13-42)31(45)25-7-9-26(10-8-25)40-32-39-23-28(33(34,35)36)30(41-32)38-22-24-5-4-6-27(21-24)50(2,46)47/h4-10,21,23H,3,11-20,22H2,1-2H3,(H,37,44)(H2,38,39,40,41)
InChIKeyUCKUCEZQYILNBP-UHFFFAOYSA-N
MW721.80 g/mol
LogP3.57
Rot. Bonds17

About N-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide

N-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide (PubChem CID 162769711) has the molecular formula C33H42F3N7O6S and a molecular weight of 721.80 g/mol. Its IUPAC name is N-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide.

Molecular Properties

Compound NameN-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide
PubChem CID162769711
Molecular FormulaC33H42F3N7O6S
Molecular Weight721.80 g/mol
Exact Mass721.29
IUPAC NameN-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide
SMILESCCC(=O)NCCOCCOCCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(S(C)(=O)=O)c4)n3)cc2)CC1
InChIInChI=1S/C33H42F3N7O6S/c1-3-29(44)37-11-17-48-19-20-49-18-16-42-12-14-43(15-13-42)31(45)25-7-9-26(10-8-25)40-32-39-23-28(33(34,35)36)30(41-32)38-22-24-5-4-6-27(21-24)50(2,46)47/h4-10,21,23H,3,11-20,22H2,1-2H3,(H,37,44)(H2,38,39,40,41)
InChIKeyUCKUCEZQYILNBP-UHFFFAOYSA-N
XLogP3.57
TPSA155.09 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.80
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide with MolForge

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Related Compounds

Urea deriv. 36
CID 5329842
N-[2-fluoro-4-[2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]-1-(4-fluorophenyl)methanesulfonamide
CID 153634747
[4-[[4-[6-Amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 132597756
US10450297, Example 276
CID 57584507
US10450297, Example 263
CID 57584537
US10450297, Example 77
CID 57584800
N-[4-methyl-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-3-methylsulfonylbenzamide
CID 86296892
N-[6-methyl-5-(2-morpholin-4-ylpyridin-4-yl)pyridin-3-yl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 90442628
3-(4-morpholinylsulfonyl)-N-phenyl-4-[4-(2-pyridinyl)-1-piperazinyl]benzamide
CID 2953969
US10450297, Example 22
CID 57584452
US10450297, Example 238
CID 57584489
US10450297, Example 229
CID 57584506

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide?
The IUPAC name of N-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide (CID 162769711) is N-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide.
What is the SMILES notation for N-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide?
The canonical SMILES for N-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide is CCC(=O)NCCOCCOCCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(S(C)(=O)=O)c4)n3)cc2)CC1.
What is the InChIKey of N-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide?
The InChIKey is UCKUCEZQYILNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F3N7O6S/c1-3-29(44)37-11-17-48-19-20-49-18-16-42-12-14-43(15-13-42)31(45)25-7-9-26(10-8-25)40-32-39-23-28(33(34,35)36)30(41-32)38-22-24-5-4-6-27(21-24)50(2,46)47/h4-10,21,23H,3,11-20,22H2,1-2H3,(H,37,44)(H2,38,39,40,41).
What are the key properties of N-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide?
N-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide has a molecular weight of 721.80 g/mol, XLogP of 3.57, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide is sourced from PubChem (CID 162769711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).