4-fluoro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide

C23H25FN2O — CID 42762727

IUPAC4-fluoro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide
SMILESCc1ccc(Cn2cccc2CN(C(=O)c2ccc(F)cc2)C(C)C)cc1
InChIInChI=1S/C23H25FN2O/c1-17(2)26(23(27)20-10-12-21(24)13-11-20)16-22-5-4-14-25(22)15-19-8-6-18(3)7-9-19/h4-14,17H,15-16H2,1-3H3
InChIKeyAGVBBMLVSMONDX-UHFFFAOYSA-N
MW364.46 g/mol
LogP5.03
Rot. Bonds6

About 4-fluoro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide

4-fluoro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 42762727) has the molecular formula C23H25FN2O and a molecular weight of 364.46 g/mol. Its IUPAC name is 4-fluoro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID42762727
Molecular FormulaC23H25FN2O
Molecular Weight364.46 g/mol
Exact Mass364.20
IUPAC Name4-fluoro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide
SMILESCc1ccc(Cn2cccc2CN(C(=O)c2ccc(F)cc2)C(C)C)cc1
InChIInChI=1S/C23H25FN2O/c1-17(2)26(23(27)20-10-12-21(24)13-11-20)16-22-5-4-14-25(22)15-19-8-6-18(3)7-9-19/h4-14,17H,15-16H2,1-3H3
InChIKeyAGVBBMLVSMONDX-UHFFFAOYSA-N
XLogP5.03
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.46
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1-benzylpyrrol-2-yl)methyl]-4-fluoro-N-propan-2-ylbenzamide
CID 3915866
N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
CID 1198554
2-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylpropanamide
CID 42762771
N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylfuran-2-carboxamide
CID 42762739
N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-4-methyl-N-pentylbenzamide
CID 4684225
4-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide
CID 3453162
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide
CID 3440075
N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methylbenzamide
CID 7397709
N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methylbenzamide
CID 3466397
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide
CID 5030924
N-[(1-benzylpyrrol-2-yl)methyl]-N-(3-methylbutan-2-yl)-4-phenylbenzamide
CID 42663176
1-[(1-benzylpyrrol-2-yl)methyl]-3-(4-methylphenyl)-1-propan-2-ylurea
CID 3996330

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-fluoro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide (CID 42762727) is 4-fluoro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-fluoro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-fluoro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide is Cc1ccc(Cn2cccc2CN(C(=O)c2ccc(F)cc2)C(C)C)cc1.
What is the InChIKey of 4-fluoro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is AGVBBMLVSMONDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O/c1-17(2)26(23(27)20-10-12-21(24)13-11-20)16-22-5-4-14-25(22)15-19-8-6-18(3)7-9-19/h4-14,17H,15-16H2,1-3H3.
What are the key properties of 4-fluoro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide?
4-fluoro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 364.46 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 42762727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).