N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-(trifluoromethyl)benzamide

C25H26ClF3N2O — CID 4683403

IUPACN-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-(trifluoromethyl)benzamide
SMILESCCCCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H26ClF3N2O/c1-2-3-4-13-31(24(32)20-9-6-10-21(16-20)25(27,28)29)18-23-12-7-14-30(23)17-19-8-5-11-22(26)15-19/h5-12,14-16H,2-4,13,17-18H2,1H3
InChIKeyBCVJJBXKXSNSME-UHFFFAOYSA-N
MW462.94 g/mol
LogP7.04
Rot. Bonds9

About N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-(trifluoromethyl)benzamide

N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-(trifluoromethyl)benzamide (PubChem CID 4683403) has the molecular formula C25H26ClF3N2O and a molecular weight of 462.94 g/mol. Its IUPAC name is N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-(trifluoromethyl)benzamide
PubChem CID4683403
Molecular FormulaC25H26ClF3N2O
Molecular Weight462.94 g/mol
Exact Mass462.17
IUPAC NameN-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-(trifluoromethyl)benzamide
SMILESCCCCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H26ClF3N2O/c1-2-3-4-13-31(24(32)20-9-6-10-21(16-20)25(27,28)29)18-23-12-7-14-30(23)17-19-8-5-11-22(26)15-19/h5-12,14-16H,2-4,13,17-18H2,1H3
InChIKeyBCVJJBXKXSNSME-UHFFFAOYSA-N
XLogP7.04
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.94
LogP ≤ 57.04
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-butyl-3-chloro-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 5095657
N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-(trifluoromethyl)benzamide
CID 3342497
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-fluoro-N-pentylbenzamide
CID 4212490
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-pentylbenzamide
CID 5222699
N-ethyl-3-fluoro-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]benzamide
CID 3481604
N-pentyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 5032060
N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide
CID 3505126
N-pentyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]hexanamide
CID 4568943
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
3-bromo-N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide
CID 3970847
N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-4-fluorobenzamide
CID 3359910

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-(trifluoromethyl)benzamide (CID 4683403) is N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-(trifluoromethyl)benzamide is CCCCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-(trifluoromethyl)benzamide?
The InChIKey is BCVJJBXKXSNSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N2O/c1-2-3-4-13-31(24(32)20-9-6-10-21(16-20)25(27,28)29)18-23-12-7-14-30(23)17-19-8-5-11-22(26)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]-N-pentyl-3-(trifluoromethyl)benzamide?
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-(trifluoromethyl)benzamide has a molecular weight of 462.94 g/mol, XLogP of 7.04, 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]-N-pentyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 4683403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).