N-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C36H35F3N4O2 — CID 42777128

IUPACN-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCN(C)c1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(Cc2ccccc2)C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C36H35F3N4O2/c1-41(2)31-17-15-27(16-18-31)23-42(20-19-29-22-40-33-14-7-6-13-32(29)33)34(44)25-43(24-26-9-4-3-5-10-26)35(45)28-11-8-12-30(21-28)36(37,38)39/h3-18,21-22,40H,19-20,23-25H2,1-2H3
InChIKeyOZZMSAGFEQDRRZ-UHFFFAOYSA-N
MW612.70 g/mol
LogP7.17
Rot. Bonds11

About N-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 42777128) has the molecular formula C36H35F3N4O2 and a molecular weight of 612.70 g/mol. Its IUPAC name is N-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID42777128
Molecular FormulaC36H35F3N4O2
Molecular Weight612.70 g/mol
Exact Mass612.27
IUPAC NameN-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCN(C)c1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(Cc2ccccc2)C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C36H35F3N4O2/c1-41(2)31-17-15-27(16-18-31)23-42(20-19-29-22-40-33-14-7-6-13-32(29)33)34(44)25-43(24-26-9-4-3-5-10-26)35(45)28-11-8-12-30(21-28)36(37,38)39/h3-18,21-22,40H,19-20,23-25H2,1-2H3
InChIKeyOZZMSAGFEQDRRZ-UHFFFAOYSA-N
XLogP7.17
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.70
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 4275742
2-[benzyl(dimethylcarbamoyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 5038394
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 4998732
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3,5-bis(trifluoromethyl)benzamide
CID 4245747
3-fluoro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 5046594
3-chloro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 4191978
N-[(4-fluorophenyl)methyl]-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-3-methylbenzamide
CID 42777103
N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzamide
CID 42777881
3-bromo-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3424112
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3,5-bis(trifluoromethyl)benzamide
CID 42772097
N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide
CID 5041200
N-benzyl-2-[butyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4084538

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 42777128) is N-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CN(C)c1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(Cc2ccccc2)C(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is OZZMSAGFEQDRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F3N4O2/c1-41(2)31-17-15-27(16-18-31)23-42(20-19-29-22-40-33-14-7-6-13-32(29)33)34(44)25-43(24-26-9-4-3-5-10-26)35(45)28-11-8-12-30(21-28)36(37,38)39/h3-18,21-22,40H,19-20,23-25H2,1-2H3.
What are the key properties of N-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 612.70 g/mol, XLogP of 7.17, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 42777128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).