3-chloro-1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

C28H30ClF2N3O3 — CID 42666459

IUPAC3-chloro-1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(C(=O)C(C)(C)CCl)CC3)c(C)n2-c2ccc(F)cc2F)cc1
InChIInChI=1S/C28H30ClF2N3O3/c1-18-22(26(35)32-11-13-33(14-12-32)27(36)28(2,3)17-29)16-25(19-5-8-21(37-4)9-6-19)34(18)24-10-7-20(30)15-23(24)31/h5-10,15-16H,11-14,17H2,1-4H3
InChIKeyCBEKEJGWILCSMX-UHFFFAOYSA-N
MW530.02 g/mol
LogP5.29
Rot. Bonds6

About 3-chloro-1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

3-chloro-1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 42666459) has the molecular formula C28H30ClF2N3O3 and a molecular weight of 530.02 g/mol. Its IUPAC name is 3-chloro-1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3-chloro-1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID42666459
Molecular FormulaC28H30ClF2N3O3
Molecular Weight530.02 g/mol
Exact Mass529.19
IUPAC Name3-chloro-1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(C(=O)C(C)(C)CCl)CC3)c(C)n2-c2ccc(F)cc2F)cc1
InChIInChI=1S/C28H30ClF2N3O3/c1-18-22(26(35)32-11-13-33(14-12-32)27(36)28(2,3)17-29)16-25(19-5-8-21(37-4)9-6-19)34(18)24-10-7-20(30)15-23(24)31/h5-10,15-16H,11-14,17H2,1-4H3
InChIKeyCBEKEJGWILCSMX-UHFFFAOYSA-N
XLogP5.29
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.02
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-piperidin-1-ylmethanone
CID 42785550
[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 42666461
1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 42666460
N-(3,4-difluorophenyl)-4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 3303047
4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 3886209
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
[5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methylpyrrol-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 42785681
[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrol-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 42785291
1-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one
CID 42791971
cyclohexyl-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone
CID 42791959
(4-benzylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
CID 42785490

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 3-chloro-1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 42666459) is 3-chloro-1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3-chloro-1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 3-chloro-1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is COc1ccc(-c2cc(C(=O)N3CCN(C(=O)C(C)(C)CCl)CC3)c(C)n2-c2ccc(F)cc2F)cc1.
What is the InChIKey of 3-chloro-1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is CBEKEJGWILCSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF2N3O3/c1-18-22(26(35)32-11-13-33(14-12-32)27(36)28(2,3)17-29)16-25(19-5-8-21(37-4)9-6-19)34(18)24-10-7-20(30)15-23(24)31/h5-10,15-16H,11-14,17H2,1-4H3.
What are the key properties of 3-chloro-1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
3-chloro-1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 530.02 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 42666459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).