N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methylbutanamide

C21H29FN2O — CID 3560933

IUPACN-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methylbutanamide
SMILESCCCCN(Cc1cccn1Cc1cccc(F)c1)C(=O)CC(C)C
InChIInChI=1S/C21H29FN2O/c1-4-5-11-24(21(25)13-17(2)3)16-20-10-7-12-23(20)15-18-8-6-9-19(22)14-18/h6-10,12,14,17H,4-5,11,13,15-16H2,1-3H3
InChIKeyJOPNKNJHYXFTAV-UHFFFAOYSA-N
MW344.47 g/mol
LogP4.85
Rot. Bonds9

About N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methylbutanamide

N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methylbutanamide (PubChem CID 3560933) has the molecular formula C21H29FN2O and a molecular weight of 344.47 g/mol. Its IUPAC name is N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methylbutanamide
PubChem CID3560933
Molecular FormulaC21H29FN2O
Molecular Weight344.47 g/mol
Exact Mass344.23
IUPAC NameN-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methylbutanamide
SMILESCCCCN(Cc1cccn1Cc1cccc(F)c1)C(=O)CC(C)C
InChIInChI=1S/C21H29FN2O/c1-4-5-11-24(21(25)13-17(2)3)16-20-10-7-12-23(20)15-18-8-6-9-19(22)14-18/h6-10,12,14,17H,4-5,11,13,15-16H2,1-3H3
InChIKeyJOPNKNJHYXFTAV-UHFFFAOYSA-N
XLogP4.85
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-methylbutanamide
CID 42763071
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-2-phenylacetamide
CID 42764328
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylhexanamide
CID 4243560
(2R)-N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenylbutanamide
CID 7260978
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-phenylpropanamide
CID 5145929
N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenylacetamide
CID 3442651
N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]thiophene-2-carboxamide
CID 4541066
N-ethyl-3-methyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]butanamide
CID 42767680
4-fluoro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide
CID 3618198
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylacetamide
CID 42764320
N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide
CID 4561093
1-butyl-3-(2-ethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 4210301

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methylbutanamide?
The IUPAC name of N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methylbutanamide (CID 3560933) is N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methylbutanamide.
What is the SMILES notation for N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methylbutanamide?
The canonical SMILES for N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methylbutanamide is CCCCN(Cc1cccn1Cc1cccc(F)c1)C(=O)CC(C)C.
What is the InChIKey of N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methylbutanamide?
The InChIKey is JOPNKNJHYXFTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O/c1-4-5-11-24(21(25)13-17(2)3)16-20-10-7-12-23(20)15-18-8-6-9-19(22)14-18/h6-10,12,14,17H,4-5,11,13,15-16H2,1-3H3.
What are the key properties of N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methylbutanamide?
N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methylbutanamide has a molecular weight of 344.47 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methylbutanamide is sourced from PubChem (CID 3560933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).