ethane;N-[2-methyl-5-(6-methyl-1,8a-dihydroimidazo[1,2-a]pyrimidin-2-yl)phenyl]-4-[(2,2,4,4-tetramethylpentanoylamino)methyl]-2-(trifluoromethyl)benzamide

C36H50F3N5O2 — CID 177180667

IUPACethane;N-[2-methyl-5-(6-methyl-1,8a-dihydroimidazo[1,2-a]pyrimidin-2-yl)phenyl]-4-[(2,2,4,4-tetramethylpentanoylamino)methyl]-2-(trifluoromethyl)benzamide
SMILESCC.CC.CC1=CN2C=C(c3ccc(C)c(NC(=O)c4ccc(CNC(=O)C(C)(C)CC(C)(C)C)cc4C(F)(F)F)c3)NC2N=C1
InChIInChI=1S/C32H38F3N5O2.2C2H6/c1-19-14-37-29-39-26(17-40(29)16-19)22-10-8-20(2)25(13-22)38-27(41)23-11-9-21(12-24(23)32(33,34)35)15-36-28(42)31(6,7)18-30(3,4)5;2*1-2/h8-14,16-17,29,39H,15,18H2,1-7H3,(H,36,42)(H,38,41);2*1-2H3
InChIKeyAMNDQJYOQHZNMH-UHFFFAOYSA-N
MW641.82 g/mol
LogP8.87
Rot. Bonds7

About ethane;N-[2-methyl-5-(6-methyl-1,8a-dihydroimidazo[1,2-a]pyrimidin-2-yl)phenyl]-4-[(2,2,4,4-tetramethylpentanoylamino)methyl]-2-(trifluoromethyl)benzamide

ethane;N-[2-methyl-5-(6-methyl-1,8a-dihydroimidazo[1,2-a]pyrimidin-2-yl)phenyl]-4-[(2,2,4,4-tetramethylpentanoylamino)methyl]-2-(trifluoromethyl)benzamide (PubChem CID 177180667) has the molecular formula C36H50F3N5O2 and a molecular weight of 641.82 g/mol. Its IUPAC name is ethane;N-[2-methyl-5-(6-methyl-1,8a-dihydroimidazo[1,2-a]pyrimidin-2-yl)phenyl]-4-[(2,2,4,4-tetramethylpentanoylamino)methyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Nameethane;N-[2-methyl-5-(6-methyl-1,8a-dihydroimidazo[1,2-a]pyrimidin-2-yl)phenyl]-4-[(2,2,4,4-tetramethylpentanoylamino)methyl]-2-(trifluoromethyl)benzamide
PubChem CID177180667
Molecular FormulaC36H50F3N5O2
Molecular Weight641.82 g/mol
Exact Mass641.39
IUPAC Nameethane;N-[2-methyl-5-(6-methyl-1,8a-dihydroimidazo[1,2-a]pyrimidin-2-yl)phenyl]-4-[(2,2,4,4-tetramethylpentanoylamino)methyl]-2-(trifluoromethyl)benzamide
SMILESCC.CC.CC1=CN2C=C(c3ccc(C)c(NC(=O)c4ccc(CNC(=O)C(C)(C)CC(C)(C)C)cc4C(F)(F)F)c3)NC2N=C1
InChIInChI=1S/C32H38F3N5O2.2C2H6/c1-19-14-37-29-39-26(17-40(29)16-19)22-10-8-20(2)25(13-22)38-27(41)23-11-9-21(12-24(23)32(33,34)35)15-36-28(42)31(6,7)18-30(3,4)5;2*1-2/h8-14,16-17,29,39H,15,18H2,1-7H3,(H,36,42)(H,38,41);2*1-2H3
InChIKeyAMNDQJYOQHZNMH-UHFFFAOYSA-N
XLogP8.87
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.82
LogP ≤ 58.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethane;N-[2-methyl-5-(6-methyl-1,8a-dihydroimidazo[1,2-a]pyrimidin-2-yl)phenyl]-4-[(2,2,4,4-tetramethylpentanoylamino)methyl]-2-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-[2-methyl-5-(6-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)-4-[(2,2,4-trimethylpentanoylamino)methyl]benzamide
CID 177180645
3-amino-N-[(4-fluoro-3-methylphenyl)methyl]-2,2-dimethylpropanamide
CID 115154630
N-(5-acetamido-2-methylphenyl)-2-(trifluoromethyl)benzamide
CID 108796783
N-[5-(6-fluoroimidazo[1,2-a]pyrimidin-2-yl)-2-methylphenyl]-4-methyl-2-(trifluoromethyl)benzamide
CID 155091253
5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2,6-dimethyl-4-pyridinyl)indazol-4-yl]-2-(trifluoromethyl)benzamide
CID 168968151
N-[5-(6-fluoroimidazo[1,2-a]pyrimidin-2-yl)-2-methylphenyl]-2-(trifluoromethyl)benzamide
CID 155091243
4-cyano-N-[2-methyl-5-(6-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)benzamide
CID 177180623
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2-(trifluoromethyl)benzamide
CID 2456782
N-(2,5-dimethylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008319
4-[[[(2E)-3-[2-(2-aminoethoxy)ethoxy]-2-hydrazinylidenepropylidene]amino]methyl]-N-[2-methyl-5-(6-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)benzamide
CID 177180595
4-bromo-N-(4-methyl-3-pyridinyl)-2-(trifluoromethyl)benzamide
CID 103924957
3-acetamido-4-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 86991144

Frequently Asked Questions

What is the IUPAC name of ethane;N-[2-methyl-5-(6-methyl-1,8a-dihydroimidazo[1,2-a]pyrimidin-2-yl)phenyl]-4-[(2,2,4,4-tetramethylpentanoylamino)methyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of ethane;N-[2-methyl-5-(6-methyl-1,8a-dihydroimidazo[1,2-a]pyrimidin-2-yl)phenyl]-4-[(2,2,4,4-tetramethylpentanoylamino)methyl]-2-(trifluoromethyl)benzamide (CID 177180667) is ethane;N-[2-methyl-5-(6-methyl-1,8a-dihydroimidazo[1,2-a]pyrimidin-2-yl)phenyl]-4-[(2,2,4,4-tetramethylpentanoylamino)methyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for ethane;N-[2-methyl-5-(6-methyl-1,8a-dihydroimidazo[1,2-a]pyrimidin-2-yl)phenyl]-4-[(2,2,4,4-tetramethylpentanoylamino)methyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for ethane;N-[2-methyl-5-(6-methyl-1,8a-dihydroimidazo[1,2-a]pyrimidin-2-yl)phenyl]-4-[(2,2,4,4-tetramethylpentanoylamino)methyl]-2-(trifluoromethyl)benzamide is CC.CC.CC1=CN2C=C(c3ccc(C)c(NC(=O)c4ccc(CNC(=O)C(C)(C)CC(C)(C)C)cc4C(F)(F)F)c3)NC2N=C1.
What is the InChIKey of ethane;N-[2-methyl-5-(6-methyl-1,8a-dihydroimidazo[1,2-a]pyrimidin-2-yl)phenyl]-4-[(2,2,4,4-tetramethylpentanoylamino)methyl]-2-(trifluoromethyl)benzamide?
The InChIKey is AMNDQJYOQHZNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N5O2.2C2H6/c1-19-14-37-29-39-26(17-40(29)16-19)22-10-8-20(2)25(13-22)38-27(41)23-11-9-21(12-24(23)32(33,34)35)15-36-28(42)31(6,7)18-30(3,4)5;2*1-2/h8-14,16-17,29,39H,15,18H2,1-7H3,(H,36,42)(H,38,41);2*1-2H3.
What are the key properties of ethane;N-[2-methyl-5-(6-methyl-1,8a-dihydroimidazo[1,2-a]pyrimidin-2-yl)phenyl]-4-[(2,2,4,4-tetramethylpentanoylamino)methyl]-2-(trifluoromethyl)benzamide?
ethane;N-[2-methyl-5-(6-methyl-1,8a-dihydroimidazo[1,2-a]pyrimidin-2-yl)phenyl]-4-[(2,2,4,4-tetramethylpentanoylamino)methyl]-2-(trifluoromethyl)benzamide has a molecular weight of 641.82 g/mol, XLogP of 8.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[2-methyl-5-(6-methyl-1,8a-dihydroimidazo[1,2-a]pyrimidin-2-yl)phenyl]-4-[(2,2,4,4-tetramethylpentanoylamino)methyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 177180667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).