3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]-N-[(2,5-difluorophenyl)methyl]propanamide

C27H23ClF2N2O2 — CID 46099346

IUPAC3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]-N-[(2,5-difluorophenyl)methyl]propanamide
SMILESCOc1ccc(-n2c(CCC(=O)NCc3cc(F)ccc3F)ccc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H23ClF2N2O2/c1-34-24-11-7-22(8-12-24)32-23(9-14-26(32)18-2-4-20(28)5-3-18)10-15-27(33)31-17-19-16-21(29)6-13-25(19)30/h2-9,11-14,16H,10,15,17H2,1H3,(H,31,33)
InChIKeyXMCSAOUZPSJWEG-UHFFFAOYSA-N
MW480.94 g/mol
LogP6.33
Rot. Bonds8

About 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]-N-[(2,5-difluorophenyl)methyl]propanamide

3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]-N-[(2,5-difluorophenyl)methyl]propanamide (PubChem CID 46099346) has the molecular formula C27H23ClF2N2O2 and a molecular weight of 480.94 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]-N-[(2,5-difluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]-N-[(2,5-difluorophenyl)methyl]propanamide
PubChem CID46099346
Molecular FormulaC27H23ClF2N2O2
Molecular Weight480.94 g/mol
Exact Mass480.14
IUPAC Name3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]-N-[(2,5-difluorophenyl)methyl]propanamide
SMILESCOc1ccc(-n2c(CCC(=O)NCc3cc(F)ccc3F)ccc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H23ClF2N2O2/c1-34-24-11-7-22(8-12-24)32-23(9-14-26(32)18-2-4-20(28)5-3-18)10-15-27(33)31-17-19-16-21(29)6-13-25(19)30/h2-9,11-14,16H,10,15,17H2,1H3,(H,31,33)
InChIKeyXMCSAOUZPSJWEG-UHFFFAOYSA-N
XLogP6.33
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.94
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

LM-4108
CID 4292
2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}-N-(4-fluorophenyl)acetamide
CID 1506603
1H-Indole-3-acetamide, 1-(4-chlorobenzoyl)-5-methoxy-N,2-dimethyl-
CID 9907429
Indomethacin-amide derivative, 21
CID 42618097
Indomethacin-amide derivative, 22
CID 42618098
N-Octyl-1-(4-chlorobenzoyl)-2-methyl-5-methoxy-1H-indole-3-acetamide
CID 9825900
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 25106744
N-sec-Butyl-2-[1-(4-chloro-benzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-acetamide
CID 7732606
N-[(2S)-butan-2-yl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
CID 7732607
2-[1-(4-Chloro-benzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-(4-methyl-benzyl)-acetamide
CID 9825527
2-[1-(4-Chloro-benzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-(1-p-tolyl-ethyl)-acetamide
CID 9847751
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 9912793

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]-N-[(2,5-difluorophenyl)methyl]propanamide?
The IUPAC name of 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]-N-[(2,5-difluorophenyl)methyl]propanamide (CID 46099346) is 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]-N-[(2,5-difluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]-N-[(2,5-difluorophenyl)methyl]propanamide?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]-N-[(2,5-difluorophenyl)methyl]propanamide is COc1ccc(-n2c(CCC(=O)NCc3cc(F)ccc3F)ccc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]-N-[(2,5-difluorophenyl)methyl]propanamide?
The InChIKey is XMCSAOUZPSJWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N2O2/c1-34-24-11-7-22(8-12-24)32-23(9-14-26(32)18-2-4-20(28)5-3-18)10-15-27(33)31-17-19-16-21(29)6-13-25(19)30/h2-9,11-14,16H,10,15,17H2,1H3,(H,31,33).
What are the key properties of 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]-N-[(2,5-difluorophenyl)methyl]propanamide?
3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]-N-[(2,5-difluorophenyl)methyl]propanamide has a molecular weight of 480.94 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]-N-[(2,5-difluorophenyl)methyl]propanamide is sourced from PubChem (CID 46099346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).