N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide

C27H30F3N3O2 — CID 42767413

IUPACN-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide
SMILESCC(C)CN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H30F3N3O2/c1-20(2)16-33(26(35)22-11-13-23(14-12-22)27(28,29)30)19-25(34)32(17-21-8-5-4-6-9-21)18-24-10-7-15-31(24)3/h4-15,20H,16-19H2,1-3H3
InChIKeyKSEURAXHRAOOBP-UHFFFAOYSA-N
MW485.55 g/mol
LogP5.37
Rot. Bonds9

About N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide

N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide (PubChem CID 42767413) has the molecular formula C27H30F3N3O2 and a molecular weight of 485.55 g/mol. Its IUPAC name is N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide
PubChem CID42767413
Molecular FormulaC27H30F3N3O2
Molecular Weight485.55 g/mol
Exact Mass485.23
IUPAC NameN-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide
SMILESCC(C)CN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H30F3N3O2/c1-20(2)16-33(26(35)22-11-13-23(14-12-22)27(28,29)30)19-25(34)32(17-21-8-5-4-6-9-21)18-24-10-7-15-31(24)3/h4-15,20H,16-19H2,1-3H3
InChIKeyKSEURAXHRAOOBP-UHFFFAOYSA-N
XLogP5.37
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[acetyl(2-methylpropyl)amino]-N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3672152
N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(2-methylpropyl)benzamide
CID 4253983
N-benzyl-2-[(2-methoxyacetyl)-(2-methylpropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3642493
4-tert-butyl-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3970849
N-benzyl-2-[2-methylpropyl-(2-phenoxyacetyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42767406
N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enyl-4-(trifluoromethyl)benzamide
CID 42759947
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide
CID 3283389
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-4-methylbenzamide
CID 7397232
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide
CID 42767385
N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propyl-4-(trifluoromethyl)benzamide
CID 3552865
N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-pentylbenzamide
CID 4555596
N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]-4-(trifluoromethyl)benzamide
CID 42760198

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide (CID 42767413) is N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide is CC(C)CN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide?
The InChIKey is KSEURAXHRAOOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O2/c1-20(2)16-33(26(35)22-11-13-23(14-12-22)27(28,29)30)19-25(34)32(17-21-8-5-4-6-9-21)18-24-10-7-15-31(24)3/h4-15,20H,16-19H2,1-3H3.
What are the key properties of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide?
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide has a molecular weight of 485.55 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 42767413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).