N-pentyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]hexanamide

C24H33F3N2O — CID 4568943

IUPACN-pentyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]hexanamide
SMILESCCCCCC(=O)N(CCCCC)Cc1cccn1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H33F3N2O/c1-3-5-7-14-23(30)29(15-8-6-4-2)19-22-13-10-16-28(22)18-20-11-9-12-21(17-20)24(25,26)27/h9-13,16-17H,3-8,14-15,18-19H2,1-2H3
InChIKeyIKOOTLASERNAOJ-UHFFFAOYSA-N
MW422.54 g/mol
LogP6.65
Rot. Bonds12

About N-pentyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]hexanamide

N-pentyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]hexanamide (PubChem CID 4568943) has the molecular formula C24H33F3N2O and a molecular weight of 422.54 g/mol. Its IUPAC name is N-pentyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]hexanamide.

Molecular Properties

Compound NameN-pentyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]hexanamide
PubChem CID4568943
Molecular FormulaC24H33F3N2O
Molecular Weight422.54 g/mol
Exact Mass422.25
IUPAC NameN-pentyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]hexanamide
SMILESCCCCCC(=O)N(CCCCC)Cc1cccn1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H33F3N2O/c1-3-5-7-14-23(30)29(15-8-6-4-2)19-22-13-10-16-28(22)18-20-11-9-12-21(17-20)24(25,26)27/h9-13,16-17H,3-8,14-15,18-19H2,1-2H3
InChIKeyIKOOTLASERNAOJ-UHFFFAOYSA-N
XLogP6.65
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.54
LogP ≤ 56.65
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-ethyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]pentanamide
CID 3587109
N-pentyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 5032060
N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]decanamide
CID 42763478
N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]octanamide
CID 42767683
N-ethyl-3-methyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]butanamide
CID 42767680
N-ethyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]furan-2-carboxamide
CID 4020015
N-ethyl-3-fluoro-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]benzamide
CID 3481604
N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-2-phenylacetamide
CID 4676986
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylhexanamide
CID 4243560
N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide
CID 3505126
1-butyl-3-tert-butyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 3888000
N-butyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide
CID 42763441

Frequently Asked Questions

What is the IUPAC name of N-pentyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]hexanamide?
The IUPAC name of N-pentyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]hexanamide (CID 4568943) is N-pentyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]hexanamide.
What is the SMILES notation for N-pentyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]hexanamide?
The canonical SMILES for N-pentyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]hexanamide is CCCCCC(=O)N(CCCCC)Cc1cccn1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-pentyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]hexanamide?
The InChIKey is IKOOTLASERNAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N2O/c1-3-5-7-14-23(30)29(15-8-6-4-2)19-22-13-10-16-28(22)18-20-11-9-12-21(17-20)24(25,26)27/h9-13,16-17H,3-8,14-15,18-19H2,1-2H3.
What are the key properties of N-pentyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]hexanamide?
N-pentyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]hexanamide has a molecular weight of 422.54 g/mol, XLogP of 6.65, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]hexanamide is sourced from PubChem (CID 4568943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).