3-fluoro-N-[(1-methylpyrrol-2-yl)methyl]-N-propan-2-ylbenzamide

C16H19FN2O — CID 42759842

IUPAC3-fluoro-N-[(1-methylpyrrol-2-yl)methyl]-N-propan-2-ylbenzamide
SMILESCC(C)N(Cc1cccn1C)C(=O)c1cccc(F)c1
InChIInChI=1S/C16H19FN2O/c1-12(2)19(11-15-8-5-9-18(15)3)16(20)13-6-4-7-14(17)10-13/h4-10,12H,11H2,1-3H3
InChIKeyCLLMERCXAXBOEY-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.21
Rot. Bonds4

About 3-fluoro-N-[(1-methylpyrrol-2-yl)methyl]-N-propan-2-ylbenzamide

3-fluoro-N-[(1-methylpyrrol-2-yl)methyl]-N-propan-2-ylbenzamide (PubChem CID 42759842) has the molecular formula C16H19FN2O and a molecular weight of 274.34 g/mol. Its IUPAC name is 3-fluoro-N-[(1-methylpyrrol-2-yl)methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-[(1-methylpyrrol-2-yl)methyl]-N-propan-2-ylbenzamide
PubChem CID42759842
Molecular FormulaC16H19FN2O
Molecular Weight274.34 g/mol
Exact Mass274.15
IUPAC Name3-fluoro-N-[(1-methylpyrrol-2-yl)methyl]-N-propan-2-ylbenzamide
SMILESCC(C)N(Cc1cccn1C)C(=O)c1cccc(F)c1
InChIInChI=1S/C16H19FN2O/c1-12(2)19(11-15-8-5-9-18(15)3)16(20)13-6-4-7-14(17)10-13/h4-10,12H,11H2,1-3H3
InChIKeyCLLMERCXAXBOEY-UHFFFAOYSA-N
XLogP3.21
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1-methylpyrrol-2-yl)methyl]-N-propan-2-ylbenzamide
CID 42759824
2-fluoro-N-[(1-methylpyrrol-2-yl)methyl]-N-propan-2-ylbenzamide
CID 810032
N-ethyl-3-fluoro-N-propan-2-ylbenzamide;methane
CID 142548394
N-butyl-3-fluoro-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4016065
N-[(3-aminophenyl)methyl]-3-fluoro-N-propan-2-ylbenzamide
CID 43460200
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide
CID 1057094
N-(3-bromopropyl)-3-fluoro-N-propan-2-ylbenzamide
CID 80661580
3-fluoro-N-[[1-[(2-fluorophenyl)methyl]imidazol-2-yl]methyl]-N-propan-2-ylbenzamide
CID 46139787
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-3-fluoro-N-propan-2-ylbenzamide
CID 42664218
N-[(1-benzylpyrrol-2-yl)methyl]-4-fluoro-N-propan-2-ylbenzamide
CID 3915866
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-fluoro-N-(3-methoxypropyl)benzamide
CID 4259717
4-fluoro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide
CID 42762727

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(1-methylpyrrol-2-yl)methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 3-fluoro-N-[(1-methylpyrrol-2-yl)methyl]-N-propan-2-ylbenzamide (CID 42759842) is 3-fluoro-N-[(1-methylpyrrol-2-yl)methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-fluoro-N-[(1-methylpyrrol-2-yl)methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-fluoro-N-[(1-methylpyrrol-2-yl)methyl]-N-propan-2-ylbenzamide is CC(C)N(Cc1cccn1C)C(=O)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[(1-methylpyrrol-2-yl)methyl]-N-propan-2-ylbenzamide?
The InChIKey is CLLMERCXAXBOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O/c1-12(2)19(11-15-8-5-9-18(15)3)16(20)13-6-4-7-14(17)10-13/h4-10,12H,11H2,1-3H3.
What are the key properties of 3-fluoro-N-[(1-methylpyrrol-2-yl)methyl]-N-propan-2-ylbenzamide?
3-fluoro-N-[(1-methylpyrrol-2-yl)methyl]-N-propan-2-ylbenzamide has a molecular weight of 274.34 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(1-methylpyrrol-2-yl)methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 42759842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).