N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluoropropyl]-2-methyl-5-phenyl-N-propyl-1H-pyrrole-3-carboxamide

C28H33Cl2FN4O — CID 91235848

IUPACN-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluoropropyl]-2-methyl-5-phenyl-N-propyl-1H-pyrrole-3-carboxamide
SMILESCCCN(CC(CF)N1CCN(c2cccc(Cl)c2Cl)CC1)C(=O)c1cc(-c2ccccc2)[nH]c1C
InChIInChI=1S/C28H33Cl2FN4O/c1-3-12-35(28(36)23-17-25(32-20(23)2)21-8-5-4-6-9-21)19-22(18-31)33-13-15-34(16-14-33)26-11-7-10-24(29)27(26)30/h4-11,17,22,32H,3,12-16,18-19H2,1-2H3
InChIKeyVFOBOLOGIOUKKM-UHFFFAOYSA-N
MW531.50 g/mol
LogP6.31
Rot. Bonds9

About N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluoropropyl]-2-methyl-5-phenyl-N-propyl-1H-pyrrole-3-carboxamide

N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluoropropyl]-2-methyl-5-phenyl-N-propyl-1H-pyrrole-3-carboxamide (PubChem CID 91235848) has the molecular formula C28H33Cl2FN4O and a molecular weight of 531.50 g/mol. Its IUPAC name is N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluoropropyl]-2-methyl-5-phenyl-N-propyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluoropropyl]-2-methyl-5-phenyl-N-propyl-1H-pyrrole-3-carboxamide
PubChem CID91235848
Molecular FormulaC28H33Cl2FN4O
Molecular Weight531.50 g/mol
Exact Mass530.20
IUPAC NameN-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluoropropyl]-2-methyl-5-phenyl-N-propyl-1H-pyrrole-3-carboxamide
SMILESCCCN(CC(CF)N1CCN(c2cccc(Cl)c2Cl)CC1)C(=O)c1cc(-c2ccccc2)[nH]c1C
InChIInChI=1S/C28H33Cl2FN4O/c1-3-12-35(28(36)23-17-25(32-20(23)2)21-8-5-4-6-9-21)19-22(18-31)33-13-15-34(16-14-33)26-11-7-10-24(29)27(26)30/h4-11,17,22,32H,3,12-16,18-19H2,1-2H3
InChIKeyVFOBOLOGIOUKKM-UHFFFAOYSA-N
XLogP6.31
TPSA42.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.50
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluoropropyl]-2-methyl-5-phenyl-N-propyl-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluoropropyl]-2-methyl-5-phenyl-N-propyl-1H-pyrrole-3-carboxamide (CID 91235848) is N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluoropropyl]-2-methyl-5-phenyl-N-propyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluoropropyl]-2-methyl-5-phenyl-N-propyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluoropropyl]-2-methyl-5-phenyl-N-propyl-1H-pyrrole-3-carboxamide is CCCN(CC(CF)N1CCN(c2cccc(Cl)c2Cl)CC1)C(=O)c1cc(-c2ccccc2)[nH]c1C.
What is the InChIKey of N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluoropropyl]-2-methyl-5-phenyl-N-propyl-1H-pyrrole-3-carboxamide?
The InChIKey is VFOBOLOGIOUKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2FN4O/c1-3-12-35(28(36)23-17-25(32-20(23)2)21-8-5-4-6-9-21)19-22(18-31)33-13-15-34(16-14-33)26-11-7-10-24(29)27(26)30/h4-11,17,22,32H,3,12-16,18-19H2,1-2H3.
What are the key properties of N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluoropropyl]-2-methyl-5-phenyl-N-propyl-1H-pyrrole-3-carboxamide?
N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluoropropyl]-2-methyl-5-phenyl-N-propyl-1H-pyrrole-3-carboxamide has a molecular weight of 531.50 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluoropropyl]-2-methyl-5-phenyl-N-propyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 91235848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).