N-(2,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide

C30H27Cl2FN4O3 — CID 5129909

IUPACN-(2,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(C(=O)Nc4ccc(Cl)cc4Cl)CC3)c(C)n2-c2ccccc2F)c1
InChIInChI=1S/C30H27Cl2FN4O3/c1-19-23(18-28(20-6-5-7-22(16-20)40-2)37(19)27-9-4-3-8-25(27)33)29(38)35-12-14-36(15-13-35)30(39)34-26-11-10-21(31)17-24(26)32/h3-11,16-18H,12-15H2,1-2H3,(H,34,39)
InChIKeyQSFHEHUTNSDDLX-UHFFFAOYSA-N
MW581.48 g/mol
LogP6.90
Rot. Bonds5

About N-(2,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide

N-(2,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide (PubChem CID 5129909) has the molecular formula C30H27Cl2FN4O3 and a molecular weight of 581.48 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
PubChem CID5129909
Molecular FormulaC30H27Cl2FN4O3
Molecular Weight581.48 g/mol
Exact Mass580.14
IUPAC NameN-(2,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(C(=O)Nc4ccc(Cl)cc4Cl)CC3)c(C)n2-c2ccccc2F)c1
InChIInChI=1S/C30H27Cl2FN4O3/c1-19-23(18-28(20-6-5-7-22(16-20)40-2)37(19)27-9-4-3-8-25(27)33)29(38)35-12-14-36(15-13-35)30(39)34-26-11-10-21(31)17-24(26)32/h3-11,16-18H,12-15H2,1-2H3,(H,34,39)
InChIKeyQSFHEHUTNSDDLX-UHFFFAOYSA-N
XLogP6.90
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.48
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl)-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone
CID 42666307
4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide
CID 42789144
N-(4-ethylphenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42789141
N-(4-ethoxyphenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42789139
2-chloro-1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]propan-1-one
CID 42789075
4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 3891459
N-(3,5-dimethoxyphenyl)-4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 3987229
N-(4-chlorophenyl)-4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42789101
[4-(2-chlorophenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
CID 42665937
N-(2,4-dichlorophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide
CID 3468122
4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 3918874
4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42789154

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide?
The IUPAC name of N-(2,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide (CID 5129909) is N-(2,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide is COc1cccc(-c2cc(C(=O)N3CCN(C(=O)Nc4ccc(Cl)cc4Cl)CC3)c(C)n2-c2ccccc2F)c1.
What is the InChIKey of N-(2,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide?
The InChIKey is QSFHEHUTNSDDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2FN4O3/c1-19-23(18-28(20-6-5-7-22(16-20)40-2)37(19)27-9-4-3-8-25(27)33)29(38)35-12-14-36(15-13-35)30(39)34-26-11-10-21(31)17-24(26)32/h3-11,16-18H,12-15H2,1-2H3,(H,34,39).
What are the key properties of N-(2,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide?
N-(2,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide has a molecular weight of 581.48 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide is sourced from PubChem (CID 5129909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).