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

C30H26Cl2FN3O2 — CID 66882728

IUPAC[4-[1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carbonyl]piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone
SMILESCc1cn(Cc2ccccc2)c(C(=O)N2CCN(C(=O)c3ccc(F)cc3Cl)CC2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C30H26Cl2FN3O2/c1-20-18-36(19-21-5-3-2-4-6-21)28(27(20)22-7-9-23(31)10-8-22)30(38)35-15-13-34(14-16-35)29(37)25-12-11-24(33)17-26(25)32/h2-12,17-18H,13-16,19H2,1H3
InChIKeyBUACXGXBYZQIID-UHFFFAOYSA-N
MW550.46 g/mol
LogP6.56
Rot. Bonds5

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

[4-[1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carbonyl]piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone (PubChem CID 66882728) has the molecular formula C30H26Cl2FN3O2 and a molecular weight of 550.46 g/mol. Its IUPAC name is [4-[1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carbonyl]piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carbonyl]piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone
PubChem CID66882728
Molecular FormulaC30H26Cl2FN3O2
Molecular Weight550.46 g/mol
Exact Mass549.14
IUPAC Name[4-[1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carbonyl]piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone
SMILESCc1cn(Cc2ccccc2)c(C(=O)N2CCN(C(=O)c3ccc(F)cc3Cl)CC2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C30H26Cl2FN3O2/c1-20-18-36(19-21-5-3-2-4-6-21)28(27(20)22-7-9-23(31)10-8-22)30(38)35-15-13-34(14-16-35)29(37)25-12-11-24(33)17-26(25)32/h2-12,17-18H,13-16,19H2,1H3
InChIKeyBUACXGXBYZQIID-UHFFFAOYSA-N
XLogP6.56
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.46
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-methyl-3-(4-methylphenyl)pyrrole-2-carboxylic acid
CID 67147752
(2-chloro-4-fluorophenyl)-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methanone
CID 55548039
[4-(2-chloroethyl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 63395300
[4-(2-chloro-3-methylbenzoyl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 166358091
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 110364942
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 48868968
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46797435
1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylethanone
CID 4691657
(2-chloro-4-fluorophenyl)-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 66598982
(2-chloro-4-fluorophenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]methanone
CID 91904740
(2S)-2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]propan-1-one
CID 119307814
[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 121031770

Frequently Asked Questions

What is the IUPAC name of [4-[1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carbonyl]piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone?
The IUPAC name of [4-[1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carbonyl]piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone (CID 66882728) is [4-[1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carbonyl]piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone.
What is the SMILES notation for [4-[1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carbonyl]piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone?
The canonical SMILES for [4-[1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carbonyl]piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone is Cc1cn(Cc2ccccc2)c(C(=O)N2CCN(C(=O)c3ccc(F)cc3Cl)CC2)c1-c1ccc(Cl)cc1.
What is the InChIKey of [4-[1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carbonyl]piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone?
The InChIKey is BUACXGXBYZQIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2FN3O2/c1-20-18-36(19-21-5-3-2-4-6-21)28(27(20)22-7-9-23(31)10-8-22)30(38)35-15-13-34(14-16-35)29(37)25-12-11-24(33)17-26(25)32/h2-12,17-18H,13-16,19H2,1H3.
What are the key properties of [4-[1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carbonyl]piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone?
[4-[1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carbonyl]piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone has a molecular weight of 550.46 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carbonyl]piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone is sourced from PubChem (CID 66882728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).