N-tert-butyl-4-[5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide

C28H33ClN4O3 — CID 3638949

IUPACN-tert-butyl-4-[5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
SMILESCOc1cccc(-n2c(-c3ccc(Cl)cc3)cc(C(=O)N3CCN(C(=O)NC(C)(C)C)CC3)c2C)c1
InChIInChI=1S/C28H33ClN4O3/c1-19-24(26(34)31-13-15-32(16-14-31)27(35)30-28(2,3)4)18-25(20-9-11-21(29)12-10-20)33(19)22-7-6-8-23(17-22)36-5/h6-12,17-18H,13-16H2,1-5H3,(H,30,35)
InChIKeyGXTYNKHBSPMEPJ-UHFFFAOYSA-N
MW509.05 g/mol
LogP5.38
Rot. Bonds4

About N-tert-butyl-4-[5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide

N-tert-butyl-4-[5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide (PubChem CID 3638949) has the molecular formula C28H33ClN4O3 and a molecular weight of 509.05 g/mol. Its IUPAC name is N-tert-butyl-4-[5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
PubChem CID3638949
Molecular FormulaC28H33ClN4O3
Molecular Weight509.05 g/mol
Exact Mass508.22
IUPAC NameN-tert-butyl-4-[5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
SMILESCOc1cccc(-n2c(-c3ccc(Cl)cc3)cc(C(=O)N3CCN(C(=O)NC(C)(C)C)CC3)c2C)c1
InChIInChI=1S/C28H33ClN4O3/c1-19-24(26(34)31-13-15-32(16-14-31)27(35)30-28(2,3)4)18-25(20-9-11-21(29)12-10-20)33(19)22-7-6-8-23(17-22)36-5/h6-12,17-18H,13-16H2,1-5H3,(H,30,35)
InChIKeyGXTYNKHBSPMEPJ-UHFFFAOYSA-N
XLogP5.38
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.05
LogP ≤ 55.38
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

N-(4-chlorophenyl)-4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42789101
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
CID 4571098
N-cyclohexyl-4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 4256960
4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 3640517
4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42666320
4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42789154
1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]propan-1-one
CID 3486624
[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42785656
[4-[5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone
CID 3899954
4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 3873522
1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone
CID 4570149
1-[4-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 7231152

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide (CID 3638949) is N-tert-butyl-4-[5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide is COc1cccc(-n2c(-c3ccc(Cl)cc3)cc(C(=O)N3CCN(C(=O)NC(C)(C)C)CC3)c2C)c1.
What is the InChIKey of N-tert-butyl-4-[5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide?
The InChIKey is GXTYNKHBSPMEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O3/c1-19-24(26(34)31-13-15-32(16-14-31)27(35)30-28(2,3)4)18-25(20-9-11-21(29)12-10-20)33(19)22-7-6-8-23(17-22)36-5/h6-12,17-18H,13-16H2,1-5H3,(H,30,35).
What are the key properties of N-tert-butyl-4-[5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide?
N-tert-butyl-4-[5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide has a molecular weight of 509.05 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide is sourced from PubChem (CID 3638949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).