2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

C30H29F5N4O3 — CID 3343581

IUPAC2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCOCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C30H29F5N4O3/c1-42-15-14-39(29(41)37-27-11-10-23(31)16-25(27)32)19-28(40)38(18-20-6-8-22(9-7-20)30(33,34)35)13-12-21-17-36-26-5-3-2-4-24(21)26/h2-11,16-17,36H,12-15,18-19H2,1H3,(H,37,41)
InChIKeyMCRZJXQBKISCBL-UHFFFAOYSA-N
MW588.58 g/mol
LogP6.22
Rot. Bonds11

About 2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 3343581) has the molecular formula C30H29F5N4O3 and a molecular weight of 588.58 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID3343581
Molecular FormulaC30H29F5N4O3
Molecular Weight588.58 g/mol
Exact Mass588.22
IUPAC Name2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCOCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C30H29F5N4O3/c1-42-15-14-39(29(41)37-27-11-10-23(31)16-25(27)32)19-28(40)38(18-20-6-8-22(9-7-20)30(33,34)35)13-12-21-17-36-26-5-3-2-4-24(21)26/h2-11,16-17,36H,12-15,18-19H2,1H3,(H,37,41)
InChIKeyMCRZJXQBKISCBL-UHFFFAOYSA-N
XLogP6.22
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.58
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-[(2,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4059288
2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 4611743
2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 3538198
2-[(2-ethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 4275744
2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 42770613
2-[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 4252895
2-[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 5062008
2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 5225064
2-[benzylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4205896
N-benzyl-2-[(2,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 5111076
2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 3478324
N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(2-methoxyacetyl)-(2-methoxyethyl)amino]acetamide
CID 42772522

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (CID 3343581) is 2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is COCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is MCRZJXQBKISCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F5N4O3/c1-42-15-14-39(29(41)37-27-11-10-23(31)16-25(27)32)19-28(40)38(18-20-6-8-22(9-7-20)30(33,34)35)13-12-21-17-36-26-5-3-2-4-24(21)26/h2-11,16-17,36H,12-15,18-19H2,1H3,(H,37,41).
What are the key properties of 2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 588.58 g/mol, XLogP of 6.22, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 3343581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).