3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]benzamide;3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-[(1R)-1-phenylethyl]benzamide

C67H60Cl2N4O4 — CID 161498426

IUPAC3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]benzamide;3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-[(1R)-1-phenylethyl]benzamide
SMILESCc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)N(C)[C@H](C)c2ccccc2)c1.Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)N[C@H](C)c2ccccc2)c1
InChIInChI=1S/C34H31ClN2O2.C33H29ClN2O2/c1-24-17-19-32(31-22-29(35)18-20-33(31)39-23-26-11-6-4-7-12-26)37(24)30-16-10-15-28(21-30)34(38)36(3)25(2)27-13-8-5-9-14-27;1-23-16-18-31(30-21-28(34)17-19-32(30)38-22-25-10-5-3-6-11-25)36(23)29-15-9-14-27(20-29)33(37)35-24(2)26-12-7-4-8-13-26/h4-22,25H,23H2,1-3H3;3-21,24H,22H2,1-2H3,(H,35,37)/t25-;24-/m11/s1
InChIKeyWGNDWWLJNQFTTK-ZCMGSZBPSA-N
MW1056.15 g/mol
LogP16.69
Rot. Bonds16

About 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]benzamide;3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-[(1R)-1-phenylethyl]benzamide

3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]benzamide;3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-[(1R)-1-phenylethyl]benzamide (PubChem CID 161498426) has the molecular formula C67H60Cl2N4O4 and a molecular weight of 1056.15 g/mol. Its IUPAC name is 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]benzamide;3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-[(1R)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]benzamide;3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-[(1R)-1-phenylethyl]benzamide
PubChem CID161498426
Molecular FormulaC67H60Cl2N4O4
Molecular Weight1056.15 g/mol
Exact Mass1054.40
IUPAC Name3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]benzamide;3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-[(1R)-1-phenylethyl]benzamide
SMILESCc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)N(C)[C@H](C)c2ccccc2)c1.Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)N[C@H](C)c2ccccc2)c1
InChIInChI=1S/C34H31ClN2O2.C33H29ClN2O2/c1-24-17-19-32(31-22-29(35)18-20-33(31)39-23-26-11-6-4-7-12-26)37(24)30-16-10-15-28(21-30)34(38)36(3)25(2)27-13-8-5-9-14-27;1-23-16-18-31(30-21-28(34)17-19-32(30)38-22-25-10-5-3-6-11-25)36(23)29-15-9-14-27(20-29)33(37)35-24(2)26-12-7-4-8-13-26/h4-22,25H,23H2,1-3H3;3-21,24H,22H2,1-2H3,(H,35,37)/t25-;24-/m11/s1
InChIKeyWGNDWWLJNQFTTK-ZCMGSZBPSA-N
XLogP16.69
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001056.15
LogP ≤ 516.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]benzamide;3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-[(1R)-1-phenylethyl]benzamide with MolForge

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Related Compounds

5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chlorobenzoic acid;5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chloro-N-[(1S)-1-phenylethyl]benzamide
CID 161311104
N-[4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]phenyl]sulfonylcyclohexa-1,3,4,5-tetraene-1-carboxamide
CID 142835371
4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid;4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide
CID 160694282
ethyl 3-[2-[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58854293
ethane;3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-5-methylpyrrol-1-yl]benzoic acid
CID 142835437
ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate
CID 58854443
methyl 3-[1-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-2-yl]benzoate
CID 59840792
3-N-benzyl-3-N-ethyl-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 109054430
N-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methoxy]benzamide
CID 140539404
5-chloro-2-(3-methylbutoxy)-N-[(1S)-1-phenylethyl]benzamide
CID 141125104
3-amino-5-[2-[5-chloro-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
CID 10322418
ethyl 3-[2-[5-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58854445

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]benzamide;3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-[(1R)-1-phenylethyl]benzamide?
The IUPAC name of 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]benzamide;3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-[(1R)-1-phenylethyl]benzamide (CID 161498426) is 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]benzamide;3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-[(1R)-1-phenylethyl]benzamide.
What is the SMILES notation for 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]benzamide;3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-[(1R)-1-phenylethyl]benzamide?
The canonical SMILES for 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]benzamide;3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-[(1R)-1-phenylethyl]benzamide is Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)N(C)[C@H](C)c2ccccc2)c1.Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)N[C@H](C)c2ccccc2)c1.
What is the InChIKey of 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]benzamide;3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-[(1R)-1-phenylethyl]benzamide?
The InChIKey is WGNDWWLJNQFTTK-ZCMGSZBPSA-N. The full InChI is InChI=1S/C34H31ClN2O2.C33H29ClN2O2/c1-24-17-19-32(31-22-29(35)18-20-33(31)39-23-26-11-6-4-7-12-26)37(24)30-16-10-15-28(21-30)34(38)36(3)25(2)27-13-8-5-9-14-27;1-23-16-18-31(30-21-28(34)17-19-32(30)38-22-25-10-5-3-6-11-25)36(23)29-15-9-14-27(20-29)33(37)35-24(2)26-12-7-4-8-13-26/h4-22,25H,23H2,1-3H3;3-21,24H,22H2,1-2H3,(H,35,37)/t25-;24-/m11/s1.
What are the key properties of 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]benzamide;3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-[(1R)-1-phenylethyl]benzamide?
3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]benzamide;3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-[(1R)-1-phenylethyl]benzamide has a molecular weight of 1056.15 g/mol, XLogP of 16.69, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]benzamide;3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-[(1R)-1-phenylethyl]benzamide is sourced from PubChem (CID 161498426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).