(3-chlorophenyl)-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone

C30H27ClFN3O3 — CID 42666307

IUPAC(3-chlorophenyl)-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(C(=O)c4cccc(Cl)c4)CC3)c(C)n2-c2ccccc2F)c1
InChIInChI=1S/C30H27ClFN3O3/c1-20-25(30(37)34-15-13-33(14-16-34)29(36)22-8-5-9-23(31)17-22)19-28(21-7-6-10-24(18-21)38-2)35(20)27-12-4-3-11-26(27)32/h3-12,17-19H,13-16H2,1-2H3
InChIKeyFBJARIPJYORWTC-UHFFFAOYSA-N
MW532.02 g/mol
LogP5.85
Rot. Bonds5

About (3-chlorophenyl)-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone

(3-chlorophenyl)-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone (PubChem CID 42666307) has the molecular formula C30H27ClFN3O3 and a molecular weight of 532.02 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone
PubChem CID42666307
Molecular FormulaC30H27ClFN3O3
Molecular Weight532.02 g/mol
Exact Mass531.17
IUPAC Name(3-chlorophenyl)-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(C(=O)c4cccc(Cl)c4)CC3)c(C)n2-c2ccccc2F)c1
InChIInChI=1S/C30H27ClFN3O3/c1-20-25(30(37)34-15-13-33(14-16-34)29(36)22-8-5-9-23(31)17-22)19-28(21-7-6-10-24(18-21)38-2)35(20)27-12-4-3-11-26(27)32/h3-12,17-19H,13-16H2,1-2H3
InChIKeyFBJARIPJYORWTC-UHFFFAOYSA-N
XLogP5.85
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.02
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 5129909
2-chloro-1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]propan-1-one
CID 42789075
(3-chlorophenyl)-[4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone
CID 42666443
4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide
CID 42789144
[4-(2-chlorophenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
CID 42665937
N-(4-ethylphenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42789141
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
CID 4571098
N-(4-ethoxyphenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42789139
1-[4-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 24718477
[4-[1-(2-chlorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 42788981
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(2,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
CID 42665729
[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 42666461

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone (CID 42666307) is (3-chlorophenyl)-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone is COc1cccc(-c2cc(C(=O)N3CCN(C(=O)c4cccc(Cl)c4)CC3)c(C)n2-c2ccccc2F)c1.
What is the InChIKey of (3-chlorophenyl)-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone?
The InChIKey is FBJARIPJYORWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClFN3O3/c1-20-25(30(37)34-15-13-33(14-16-34)29(36)22-8-5-9-23(31)17-22)19-28(21-7-6-10-24(18-21)38-2)35(20)27-12-4-3-11-26(27)32/h3-12,17-19H,13-16H2,1-2H3.
What are the key properties of (3-chlorophenyl)-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone?
(3-chlorophenyl)-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone has a molecular weight of 532.02 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 42666307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).