N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethoxy-N-pentylbenzamide

C26H31FN2O3 — CID 4541290

IUPACN-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethoxy-N-pentylbenzamide
SMILESCCCCCN(Cc1cccn1Cc1cccc(F)c1)C(=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C26H31FN2O3/c1-4-5-6-12-29(26(30)21-15-24(31-2)17-25(16-21)32-3)19-23-11-8-13-28(23)18-20-9-7-10-22(27)14-20/h7-11,13-17H,4-6,12,18-19H2,1-3H3
InChIKeyDUQTVKGHEUKCRA-UHFFFAOYSA-N
MW438.54 g/mol
LogP5.53
Rot. Bonds11

About N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethoxy-N-pentylbenzamide

N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethoxy-N-pentylbenzamide (PubChem CID 4541290) has the molecular formula C26H31FN2O3 and a molecular weight of 438.54 g/mol. Its IUPAC name is N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethoxy-N-pentylbenzamide.

Molecular Properties

Compound NameN-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethoxy-N-pentylbenzamide
PubChem CID4541290
Molecular FormulaC26H31FN2O3
Molecular Weight438.54 g/mol
Exact Mass438.23
IUPAC NameN-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethoxy-N-pentylbenzamide
SMILESCCCCCN(Cc1cccn1Cc1cccc(F)c1)C(=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C26H31FN2O3/c1-4-5-6-12-29(26(30)21-15-24(31-2)17-25(16-21)32-3)19-23-11-8-13-28(23)18-20-9-7-10-22(27)14-20/h7-11,13-17H,4-6,12,18-19H2,1-3H3
InChIKeyDUQTVKGHEUKCRA-UHFFFAOYSA-N
XLogP5.53
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide
CID 3618198
N-butyl-3-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 42763013
N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,4-dimethoxybenzamide
CID 5037355
N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-4-methyl-N-pentylbenzamide
CID 5030621
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-fluoro-N-pentylbenzamide
CID 4212490
N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide
CID 4561093
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-2-phenylacetamide
CID 42764328
N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dimethoxybenzamide
CID 3918485
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butyl-N-pentylbenzamide
CID 42771293
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-4-methyl-N-propylbenzamide
CID 5010882
3,5-dimethoxy-N-(2-methoxyethyl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 5110033
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-phenylpropanamide
CID 5145929

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethoxy-N-pentylbenzamide?
The IUPAC name of N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethoxy-N-pentylbenzamide (CID 4541290) is N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethoxy-N-pentylbenzamide.
What is the SMILES notation for N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethoxy-N-pentylbenzamide?
The canonical SMILES for N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethoxy-N-pentylbenzamide is CCCCCN(Cc1cccn1Cc1cccc(F)c1)C(=O)c1cc(OC)cc(OC)c1.
What is the InChIKey of N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethoxy-N-pentylbenzamide?
The InChIKey is DUQTVKGHEUKCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O3/c1-4-5-6-12-29(26(30)21-15-24(31-2)17-25(16-21)32-3)19-23-11-8-13-28(23)18-20-9-7-10-22(27)14-20/h7-11,13-17H,4-6,12,18-19H2,1-3H3.
What are the key properties of N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethoxy-N-pentylbenzamide?
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethoxy-N-pentylbenzamide has a molecular weight of 438.54 g/mol, XLogP of 5.53, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethoxy-N-pentylbenzamide is sourced from PubChem (CID 4541290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).