N-benzyl-4-fluoro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide

C27H25FN2O — CID 5041537

IUPACN-benzyl-4-fluoro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
SMILESCc1ccccc1Cn1cccc1CN(Cc1ccccc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C27H25FN2O/c1-21-8-5-6-11-24(21)19-29-17-7-12-26(29)20-30(18-22-9-3-2-4-10-22)27(31)23-13-15-25(28)16-14-23/h2-17H,18-20H2,1H3
InChIKeyZAAAGEKJHOIOSZ-UHFFFAOYSA-N
MW412.51 g/mol
LogP5.83
Rot. Bonds7

About N-benzyl-4-fluoro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide

N-benzyl-4-fluoro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide (PubChem CID 5041537) has the molecular formula C27H25FN2O and a molecular weight of 412.51 g/mol. Its IUPAC name is N-benzyl-4-fluoro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-benzyl-4-fluoro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
PubChem CID5041537
Molecular FormulaC27H25FN2O
Molecular Weight412.51 g/mol
Exact Mass412.20
IUPAC NameN-benzyl-4-fluoro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
SMILESCc1ccccc1Cn1cccc1CN(Cc1ccccc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C27H25FN2O/c1-21-8-5-6-11-24(21)19-29-17-7-12-26(29)20-30(18-22-9-3-2-4-10-22)27(31)23-13-15-25(28)16-14-23/h2-17H,18-20H2,1H3
InChIKeyZAAAGEKJHOIOSZ-UHFFFAOYSA-N
XLogP5.83
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-N-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 5182735
N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylbenzamide
CID 5222779
1-benzyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-phenylurea
CID 3980588
1-benzyl-3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 3963263
N-benzyl-2-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide
CID 3646674
N-benzyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylmethoxyacetamide
CID 3626139
N-benzyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide
CID 5191452
1-benzyl-3-(4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 4612905
4-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide
CID 4317196
N-benzyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-4-phenylbenzamide
CID 3546088
4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 42763848
N-butyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 3942551

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-fluoro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide?
The IUPAC name of N-benzyl-4-fluoro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide (CID 5041537) is N-benzyl-4-fluoro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide.
What is the SMILES notation for N-benzyl-4-fluoro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide?
The canonical SMILES for N-benzyl-4-fluoro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide is Cc1ccccc1Cn1cccc1CN(Cc1ccccc1)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-benzyl-4-fluoro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide?
The InChIKey is ZAAAGEKJHOIOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O/c1-21-8-5-6-11-24(21)19-29-17-7-12-26(29)20-30(18-22-9-3-2-4-10-22)27(31)23-13-15-25(28)16-14-23/h2-17H,18-20H2,1H3.
What are the key properties of N-benzyl-4-fluoro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide?
N-benzyl-4-fluoro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide has a molecular weight of 412.51 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-fluoro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide is sourced from PubChem (CID 5041537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).