N-[3-(2-adamantyl)propyl]-1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-methylpyrrole-3-carboxamide

C31H33Cl3N2O — CID 163534916

IUPACN-[3-(2-adamantyl)propyl]-1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-methylpyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCCC2C3CC4CC(C3)CC2C4)cn(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C31H33Cl3N2O/c1-18-28(31(37)35-10-2-3-26-21-12-19-11-20(14-21)15-22(26)13-19)17-36(25-7-4-23(32)5-8-25)30(18)27-9-6-24(33)16-29(27)34/h4-9,16-17,19-22,26H,2-3,10-15H2,1H3,(H,35,37)
InChIKeyDWCUGLGZPJIZJF-UHFFFAOYSA-N
MW555.98 g/mol
LogP9.00
Rot. Bonds7

About N-[3-(2-adamantyl)propyl]-1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-methylpyrrole-3-carboxamide

N-[3-(2-adamantyl)propyl]-1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-methylpyrrole-3-carboxamide (PubChem CID 163534916) has the molecular formula C31H33Cl3N2O and a molecular weight of 555.98 g/mol. Its IUPAC name is N-[3-(2-adamantyl)propyl]-1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-methylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2-adamantyl)propyl]-1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-methylpyrrole-3-carboxamide
PubChem CID163534916
Molecular FormulaC31H33Cl3N2O
Molecular Weight555.98 g/mol
Exact Mass554.17
IUPAC NameN-[3-(2-adamantyl)propyl]-1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-methylpyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCCC2C3CC4CC(C3)CC2C4)cn(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C31H33Cl3N2O/c1-18-28(31(37)35-10-2-3-26-21-12-19-11-20(14-21)15-22(26)13-19)17-36(25-7-4-23(32)5-8-25)30(18)27-9-6-24(33)16-29(27)34/h4-9,16-17,19-22,26H,2-3,10-15H2,1H3,(H,35,37)
InChIKeyDWCUGLGZPJIZJF-UHFFFAOYSA-N
XLogP9.00
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.98
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(3,5-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 163924024
N-[3-(2-adamantyl)propyl]-1-(2,4-dichlorophenyl)-4-methyl-5-propan-2-ylpyrazole-3-carboxamide
CID 163820829
N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(3,5-dimethylphenyl)-4-methylpyrazole-3-carboxamide
CID 163427608
N-[2-(2-adamantylamino)ethyl]-1,5-bis(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 162699751
N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(2,4-dimethylphenyl)-4-methylpyrazole-3-carboxamide
CID 163482234
N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxamide
CID 163685336
N-[2-(2-adamantylmethylamino)ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 162699766
3-(2-adamantyl)-N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]propan-1-amine
CID 163624803
N-[2-(2-adamantylamino)ethyl]-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-methylpyrrole-1-carboxamide
CID 166948999
N-[2-(2-adamantylamino)ethyl]-1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxamide
CID 166948771
N-(3-aminopropyl)-5-chloro-2-methylbenzamide
CID 82883577
N-[2-[2-adamantyl(methyl)amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 162699793

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-adamantyl)propyl]-1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-methylpyrrole-3-carboxamide?
The IUPAC name of N-[3-(2-adamantyl)propyl]-1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-methylpyrrole-3-carboxamide (CID 163534916) is N-[3-(2-adamantyl)propyl]-1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-methylpyrrole-3-carboxamide.
What is the SMILES notation for N-[3-(2-adamantyl)propyl]-1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-methylpyrrole-3-carboxamide?
The canonical SMILES for N-[3-(2-adamantyl)propyl]-1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-methylpyrrole-3-carboxamide is Cc1c(C(=O)NCCCC2C3CC4CC(C3)CC2C4)cn(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[3-(2-adamantyl)propyl]-1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-methylpyrrole-3-carboxamide?
The InChIKey is DWCUGLGZPJIZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl3N2O/c1-18-28(31(37)35-10-2-3-26-21-12-19-11-20(14-21)15-22(26)13-19)17-36(25-7-4-23(32)5-8-25)30(18)27-9-6-24(33)16-29(27)34/h4-9,16-17,19-22,26H,2-3,10-15H2,1H3,(H,35,37).
What are the key properties of N-[3-(2-adamantyl)propyl]-1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-methylpyrrole-3-carboxamide?
N-[3-(2-adamantyl)propyl]-1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-methylpyrrole-3-carboxamide has a molecular weight of 555.98 g/mol, XLogP of 9.00, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-adamantyl)propyl]-1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-methylpyrrole-3-carboxamide is sourced from PubChem (CID 163534916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).