N-[(2-chloro-4-fluorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-2-pyrrol-1-ylbenzamide

C26H22ClFN2O2 — CID 22567018

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-2-pyrrol-1-ylbenzamide
SMILESCOc1cccc(CN(Cc2ccc(F)cc2Cl)C(=O)c2ccccc2-n2cccc2)c1
InChIInChI=1S/C26H22ClFN2O2/c1-32-22-8-6-7-19(15-22)17-30(18-20-11-12-21(28)16-24(20)27)26(31)23-9-2-3-10-25(23)29-13-4-5-14-29/h2-16H,17-18H2,1H3
InChIKeyCNYNSZIZCCPMEK-UHFFFAOYSA-N
MW448.93 g/mol
LogP6.12
Rot. Bonds7

About N-[(2-chloro-4-fluorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-2-pyrrol-1-ylbenzamide

N-[(2-chloro-4-fluorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-2-pyrrol-1-ylbenzamide (PubChem CID 22567018) has the molecular formula C26H22ClFN2O2 and a molecular weight of 448.93 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-2-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-2-pyrrol-1-ylbenzamide
PubChem CID22567018
Molecular FormulaC26H22ClFN2O2
Molecular Weight448.93 g/mol
Exact Mass448.14
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-2-pyrrol-1-ylbenzamide
SMILESCOc1cccc(CN(Cc2ccc(F)cc2Cl)C(=O)c2ccccc2-n2cccc2)c1
InChIInChI=1S/C26H22ClFN2O2/c1-32-22-8-6-7-19(15-22)17-30(18-20-11-12-21(28)16-24(20)27)26(31)23-9-2-3-10-25(23)29-13-4-5-14-29/h2-16H,17-18H2,1H3
InChIKeyCNYNSZIZCCPMEK-UHFFFAOYSA-N
XLogP6.12
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.93
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chloro-4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-pyrrol-1-ylbenzamide
CID 22566961
N-[(2,4-dichlorophenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-2-pyrrol-1-ylbenzamide
CID 20760414
N-benzyl-N-[(4-methylphenyl)methyl]-2-pyrrol-1-ylbenzamide
CID 59800755
N-[(2-methoxyphenyl)methyl]-N-[(2-phenylphenyl)methyl]-2-pyrrol-1-ylbenzamide
CID 10310864
N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-2-fluoro-N-[(3-methylphenyl)methyl]benzamide
CID 3229754
2-chloro-N-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 3229764
2-chloro-N-[(4-fluorophenyl)methyl]-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 1459108
N-[(2,4-dichlorophenyl)methyl]-3-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 168853797
2-bromo-5-fluoro-N-[(3-methoxyphenyl)methyl]-N-methylbenzamide
CID 60667390
2-chloro-N-[(3-methoxyphenyl)methyl]-N-propylacetamide
CID 39357859
(2-chloro-4-fluorophenyl)methyl 3-methoxybenzoate
CID 2215684
N-ethyl-N-[(3-fluorophenyl)methyl]-3-methoxybenzamide
CID 78800954

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-2-pyrrol-1-ylbenzamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-2-pyrrol-1-ylbenzamide (CID 22567018) is N-[(2-chloro-4-fluorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-2-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-2-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-2-pyrrol-1-ylbenzamide is COc1cccc(CN(Cc2ccc(F)cc2Cl)C(=O)c2ccccc2-n2cccc2)c1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-2-pyrrol-1-ylbenzamide?
The InChIKey is CNYNSZIZCCPMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN2O2/c1-32-22-8-6-7-19(15-22)17-30(18-20-11-12-21(28)16-24(20)27)26(31)23-9-2-3-10-25(23)29-13-4-5-14-29/h2-16H,17-18H2,1H3.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-2-pyrrol-1-ylbenzamide?
N-[(2-chloro-4-fluorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-2-pyrrol-1-ylbenzamide has a molecular weight of 448.93 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-2-pyrrol-1-ylbenzamide is sourced from PubChem (CID 22567018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).