N-[(2-chloro-6-fluorophenyl)methyl]-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]propanamide

C27H23Cl2FN2O2 — CID 46099424

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]propanamide
SMILESCOc1ccc(-n2c(CCC(=O)NCc3c(F)cccc3Cl)ccc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H23Cl2FN2O2/c1-34-22-13-9-20(10-14-22)32-21(11-15-26(32)18-5-7-19(28)8-6-18)12-16-27(33)31-17-23-24(29)3-2-4-25(23)30/h2-11,13-15H,12,16-17H2,1H3,(H,31,33)
InChIKeyQRPQKGDRAHNPPF-UHFFFAOYSA-N
MW497.40 g/mol
LogP6.85
Rot. Bonds8

About N-[(2-chloro-6-fluorophenyl)methyl]-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]propanamide

N-[(2-chloro-6-fluorophenyl)methyl]-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]propanamide (PubChem CID 46099424) has the molecular formula C27H23Cl2FN2O2 and a molecular weight of 497.40 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]propanamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]propanamide
PubChem CID46099424
Molecular FormulaC27H23Cl2FN2O2
Molecular Weight497.40 g/mol
Exact Mass496.11
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]propanamide
SMILESCOc1ccc(-n2c(CCC(=O)NCc3c(F)cccc3Cl)ccc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H23Cl2FN2O2/c1-34-22-13-9-20(10-14-22)32-21(11-15-26(32)18-5-7-19(28)8-6-18)12-16-27(33)31-17-23-24(29)3-2-4-25(23)30/h2-11,13-15H,12,16-17H2,1H3,(H,31,33)
InChIKeyQRPQKGDRAHNPPF-UHFFFAOYSA-N
XLogP6.85
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.40
LogP ≤ 56.85
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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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]propanamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]propanamide (CID 46099424) is N-[(2-chloro-6-fluorophenyl)methyl]-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]propanamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]propanamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]propanamide is COc1ccc(-n2c(CCC(=O)NCc3c(F)cccc3Cl)ccc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]propanamide?
The InChIKey is QRPQKGDRAHNPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2FN2O2/c1-34-22-13-9-20(10-14-22)32-21(11-15-26(32)18-5-7-19(28)8-6-18)12-16-27(33)31-17-23-24(29)3-2-4-25(23)30/h2-11,13-15H,12,16-17H2,1H3,(H,31,33).
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]propanamide?
N-[(2-chloro-6-fluorophenyl)methyl]-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]propanamide has a molecular weight of 497.40 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]propanamide is sourced from PubChem (CID 46099424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).