N-[2-(dimethylamino)ethyl]-2-[(2-methyl-5-phenylpent-2-en-3-yl)-[(Z)-2-oxopentan-3-ylideneamino]amino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C37H45F3N4O2 — CID 143242619

IUPACN-[2-(dimethylamino)ethyl]-2-[(2-methyl-5-phenylpent-2-en-3-yl)-[(Z)-2-oxopentan-3-ylideneamino]amino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCC/C(=N/N(CC(=O)N(CCN(C)C)Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(CCc1ccccc1)=C(C)C)C(C)=O
InChIInChI=1S/C37H45F3N4O2/c1-7-34(28(4)45)41-44(35(27(2)3)22-15-29-11-9-8-10-12-29)26-36(46)43(24-23-42(5)6)25-30-13-16-31(17-14-30)32-18-20-33(21-19-32)37(38,39)40/h8-14,16-21H,7,15,22-26H2,1-6H3/b41-34-
InChIKeyGBTUBRALDJAFJR-HSRGEJEPSA-N
MW634.79 g/mol
LogP7.85
Rot. Bonds15

About N-[2-(dimethylamino)ethyl]-2-[(2-methyl-5-phenylpent-2-en-3-yl)-[(Z)-2-oxopentan-3-ylideneamino]amino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

N-[2-(dimethylamino)ethyl]-2-[(2-methyl-5-phenylpent-2-en-3-yl)-[(Z)-2-oxopentan-3-ylideneamino]amino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 143242619) has the molecular formula C37H45F3N4O2 and a molecular weight of 634.79 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[(2-methyl-5-phenylpent-2-en-3-yl)-[(Z)-2-oxopentan-3-ylideneamino]amino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-[(2-methyl-5-phenylpent-2-en-3-yl)-[(Z)-2-oxopentan-3-ylideneamino]amino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID143242619
Molecular FormulaC37H45F3N4O2
Molecular Weight634.79 g/mol
Exact Mass634.35
IUPAC NameN-[2-(dimethylamino)ethyl]-2-[(2-methyl-5-phenylpent-2-en-3-yl)-[(Z)-2-oxopentan-3-ylideneamino]amino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCC/C(=N/N(CC(=O)N(CCN(C)C)Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(CCc1ccccc1)=C(C)C)C(C)=O
InChIInChI=1S/C37H45F3N4O2/c1-7-34(28(4)45)41-44(35(27(2)3)22-15-29-11-9-8-10-12-29)26-36(46)43(24-23-42(5)6)25-30-13-16-31(17-14-30)32-18-20-33(21-19-32)37(38,39)40/h8-14,16-21H,7,15,22-26H2,1-6H3/b41-34-
InChIKeyGBTUBRALDJAFJR-HSRGEJEPSA-N
XLogP7.85
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.79
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[2-(dimethylamino)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 120873187
N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-3-phenylpropanamide
CID 4621693
N-benzyl-N-[2-(dimethylamino)ethyl]-2,2,2-trifluoroacetamide
CID 60707749
N-benzyl-N-[2-(dimethylamino)ethyl]-3-oxobutanamide
CID 54876796
2-[(2-acetylcyclopenten-1-yl)-[4-(4-chlorophenyl)but-1-en-2-yl]amino]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;ethane
CID 142134562
N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 90694637
(2R)-2-amino-N-[2-(dimethylamino)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride
CID 120873188
N-benzyl-N-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)propanamide
CID 78811483
N-benzyl-N-[2-(dimethylamino)ethyl]-4-hydroxybutanamide
CID 79200837
4-[[2-(dimethylamino)ethyl-(3-phenylpropyl)amino]methyl]benzoic acid
CID 122034298
N-[2-(dimethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 51097153
N-benzyl-3-phenyl-N-(2-phenylethyl)propanamide
CID 42775856

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[(2-methyl-5-phenylpent-2-en-3-yl)-[(Z)-2-oxopentan-3-ylideneamino]amino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[(2-methyl-5-phenylpent-2-en-3-yl)-[(Z)-2-oxopentan-3-ylideneamino]amino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 143242619) is N-[2-(dimethylamino)ethyl]-2-[(2-methyl-5-phenylpent-2-en-3-yl)-[(Z)-2-oxopentan-3-ylideneamino]amino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[(2-methyl-5-phenylpent-2-en-3-yl)-[(Z)-2-oxopentan-3-ylideneamino]amino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[(2-methyl-5-phenylpent-2-en-3-yl)-[(Z)-2-oxopentan-3-ylideneamino]amino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is CC/C(=N/N(CC(=O)N(CCN(C)C)Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(CCc1ccccc1)=C(C)C)C(C)=O.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[(2-methyl-5-phenylpent-2-en-3-yl)-[(Z)-2-oxopentan-3-ylideneamino]amino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is GBTUBRALDJAFJR-HSRGEJEPSA-N. The full InChI is InChI=1S/C37H45F3N4O2/c1-7-34(28(4)45)41-44(35(27(2)3)22-15-29-11-9-8-10-12-29)26-36(46)43(24-23-42(5)6)25-30-13-16-31(17-14-30)32-18-20-33(21-19-32)37(38,39)40/h8-14,16-21H,7,15,22-26H2,1-6H3/b41-34-.
What are the key properties of N-[2-(dimethylamino)ethyl]-2-[(2-methyl-5-phenylpent-2-en-3-yl)-[(Z)-2-oxopentan-3-ylideneamino]amino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
N-[2-(dimethylamino)ethyl]-2-[(2-methyl-5-phenylpent-2-en-3-yl)-[(Z)-2-oxopentan-3-ylideneamino]amino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 634.79 g/mol, XLogP of 7.85, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-[(2-methyl-5-phenylpent-2-en-3-yl)-[(Z)-2-oxopentan-3-ylideneamino]amino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 143242619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).