N-[(2,4-dichlorophenyl)methyl]-4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperazine-1-carboxamide

C24H23Cl2F3N4O — CID 45271633

IUPACN-[(2,4-dichlorophenyl)methyl]-4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperazine-1-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)N1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C24H23Cl2F3N4O/c25-20-4-1-18(22(26)13-20)14-30-23(34)32-11-9-31(10-12-32)15-17-7-8-33(16-17)21-5-2-19(3-6-21)24(27,28)29/h1-8,13,16H,9-12,14-15H2,(H,30,34)
InChIKeyJAMYXPZLLQFXDD-UHFFFAOYSA-N
MW511.38 g/mol
LogP5.83
Rot. Bonds5

About N-[(2,4-dichlorophenyl)methyl]-4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperazine-1-carboxamide

N-[(2,4-dichlorophenyl)methyl]-4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperazine-1-carboxamide (PubChem CID 45271633) has the molecular formula C24H23Cl2F3N4O and a molecular weight of 511.38 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperazine-1-carboxamide
PubChem CID45271633
Molecular FormulaC24H23Cl2F3N4O
Molecular Weight511.38 g/mol
Exact Mass510.12
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperazine-1-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)N1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C24H23Cl2F3N4O/c25-20-4-1-18(22(26)13-20)14-30-23(34)32-11-9-31(10-12-32)15-17-7-8-33(16-17)21-5-2-19(3-6-21)24(27,28)29/h1-8,13,16H,9-12,14-15H2,(H,30,34)
InChIKeyJAMYXPZLLQFXDD-UHFFFAOYSA-N
XLogP5.83
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.38
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperazine-1-carboxamide (CID 45271633) is N-[(2,4-dichlorophenyl)methyl]-4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperazine-1-carboxamide is O=C(NCc1ccc(Cl)cc1Cl)N1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperazine-1-carboxamide?
The InChIKey is JAMYXPZLLQFXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2F3N4O/c25-20-4-1-18(22(26)13-20)14-30-23(34)32-11-9-31(10-12-32)15-17-7-8-33(16-17)21-5-2-19(3-6-21)24(27,28)29/h1-8,13,16H,9-12,14-15H2,(H,30,34).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperazine-1-carboxamide?
N-[(2,4-dichlorophenyl)methyl]-4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperazine-1-carboxamide has a molecular weight of 511.38 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 45271633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).