N-benzyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide

C28H25F3N2O2 — CID 3546858

IUPACN-benzyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
SMILESCOc1ccccc1C(=O)N(Cc1ccccc1)Cc1cccn1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H25F3N2O2/c1-35-26-15-6-5-14-25(26)27(34)33(18-21-9-3-2-4-10-21)20-24-13-8-16-32(24)19-22-11-7-12-23(17-22)28(29,30)31/h2-17H,18-20H2,1H3
InChIKeyGDYISYDRXCEWRW-UHFFFAOYSA-N
MW478.51 g/mol
LogP6.41
Rot. Bonds8

About N-benzyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide

N-benzyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide (PubChem CID 3546858) has the molecular formula C28H25F3N2O2 and a molecular weight of 478.51 g/mol. Its IUPAC name is N-benzyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-benzyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
PubChem CID3546858
Molecular FormulaC28H25F3N2O2
Molecular Weight478.51 g/mol
Exact Mass478.19
IUPAC NameN-benzyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
SMILESCOc1ccccc1C(=O)N(Cc1ccccc1)Cc1cccn1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H25F3N2O2/c1-35-26-15-6-5-14-25(26)27(34)33(18-21-9-3-2-4-10-21)20-24-13-8-16-32(24)19-22-11-7-12-23(17-22)28(29,30)31/h2-17H,18-20H2,1H3
InChIKeyGDYISYDRXCEWRW-UHFFFAOYSA-N
XLogP6.41
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 5214112
N-benzyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide
CID 3915746
N-benzyl-2-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 3455354
1-benzyl-3-ethyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 3651212
N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3582787
N-[2-[benzyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide
CID 4237805
N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide
CID 5039504
N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide
CID 4561093
4-methoxy-N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 42763458
N-(3-methoxypropyl)-3-phenyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 42763467
4-chloro-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3987815
1-benzyl-3-(4-ethoxyphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 4212233

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide?
The IUPAC name of N-benzyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide (CID 3546858) is N-benzyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide.
What is the SMILES notation for N-benzyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide?
The canonical SMILES for N-benzyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide is COc1ccccc1C(=O)N(Cc1ccccc1)Cc1cccn1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-benzyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide?
The InChIKey is GDYISYDRXCEWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O2/c1-35-26-15-6-5-14-25(26)27(34)33(18-21-9-3-2-4-10-21)20-24-13-8-16-32(24)19-22-11-7-12-23(17-22)28(29,30)31/h2-17H,18-20H2,1H3.
What are the key properties of N-benzyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide?
N-benzyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide has a molecular weight of 478.51 g/mol, XLogP of 6.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide is sourced from PubChem (CID 3546858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).