N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-fluoro-N-pentylbenzamide

C24H26ClFN2O — CID 4212490

IUPACN-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-fluoro-N-pentylbenzamide
SMILESCCCCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)c1cccc(F)c1
InChIInChI=1S/C24H26ClFN2O/c1-2-3-4-13-28(24(29)20-9-6-11-22(26)16-20)18-23-12-7-14-27(23)17-19-8-5-10-21(25)15-19/h5-12,14-16H,2-4,13,17-18H2,1H3
InChIKeyXOIFWIZZBMMKNF-UHFFFAOYSA-N
MW412.94 g/mol
LogP6.16
Rot. Bonds9

About N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-fluoro-N-pentylbenzamide

N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-fluoro-N-pentylbenzamide (PubChem CID 4212490) has the molecular formula C24H26ClFN2O and a molecular weight of 412.94 g/mol. Its IUPAC name is N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-fluoro-N-pentylbenzamide.

Molecular Properties

Compound NameN-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-fluoro-N-pentylbenzamide
PubChem CID4212490
Molecular FormulaC24H26ClFN2O
Molecular Weight412.94 g/mol
Exact Mass412.17
IUPAC NameN-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-fluoro-N-pentylbenzamide
SMILESCCCCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)c1cccc(F)c1
InChIInChI=1S/C24H26ClFN2O/c1-2-3-4-13-28(24(29)20-9-6-11-22(26)16-20)18-23-12-7-14-27(23)17-19-8-5-10-21(25)15-19/h5-12,14-16H,2-4,13,17-18H2,1H3
InChIKeyXOIFWIZZBMMKNF-UHFFFAOYSA-N
XLogP6.16
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.94
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-(trifluoromethyl)benzamide
CID 4683403
4-fluoro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide
CID 3618198
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-pentylbenzamide
CID 5222699
N-butyl-3-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 42763013
N-butyl-3-chloro-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 5095657
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylbenzamide
CID 42763924
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-pentylbenzamide
CID 3358975
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethoxy-N-pentylbenzamide
CID 4541290
N-ethyl-3-fluoro-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]benzamide
CID 3481604
3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
CID 3931866
3-fluoro-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 5095440
3,4-dichloro-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide
CID 3672650

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-fluoro-N-pentylbenzamide?
The IUPAC name of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-fluoro-N-pentylbenzamide (CID 4212490) is N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-fluoro-N-pentylbenzamide.
What is the SMILES notation for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-fluoro-N-pentylbenzamide?
The canonical SMILES for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-fluoro-N-pentylbenzamide is CCCCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)c1cccc(F)c1.
What is the InChIKey of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-fluoro-N-pentylbenzamide?
The InChIKey is XOIFWIZZBMMKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN2O/c1-2-3-4-13-28(24(29)20-9-6-11-22(26)16-20)18-23-12-7-14-27(23)17-19-8-5-10-21(25)15-19/h5-12,14-16H,2-4,13,17-18H2,1H3.
What are the key properties of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-fluoro-N-pentylbenzamide?
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-fluoro-N-pentylbenzamide has a molecular weight of 412.94 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-fluoro-N-pentylbenzamide is sourced from PubChem (CID 4212490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).