4-[(3,4-dichlorophenyl)methyl]-N-[2-(trifluoromethyl)phenyl]piperazin-4-ium-1-carboxamide

C19H19Cl2F3N3O+ — CID 2212483

IUPAC4-[(3,4-dichlorophenyl)methyl]-N-[2-(trifluoromethyl)phenyl]piperazin-4-ium-1-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)N1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H18Cl2F3N3O/c20-15-6-5-13(11-16(15)21)12-26-7-9-27(10-8-26)18(28)25-17-4-2-1-3-14(17)19(22,23)24/h1-6,11H,7-10,12H2,(H,25,28)/p+1
InChIKeySYVZUKRZSBIRIE-UHFFFAOYSA-O
MW433.28 g/mol
LogP3.94
Rot. Bonds3

About 4-[(3,4-dichlorophenyl)methyl]-N-[2-(trifluoromethyl)phenyl]piperazin-4-ium-1-carboxamide

4-[(3,4-dichlorophenyl)methyl]-N-[2-(trifluoromethyl)phenyl]piperazin-4-ium-1-carboxamide (PubChem CID 2212483) has the molecular formula C19H19Cl2F3N3O+ and a molecular weight of 433.28 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methyl]-N-[2-(trifluoromethyl)phenyl]piperazin-4-ium-1-carboxamide.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methyl]-N-[2-(trifluoromethyl)phenyl]piperazin-4-ium-1-carboxamide
PubChem CID2212483
Molecular FormulaC19H19Cl2F3N3O+
Molecular Weight433.28 g/mol
Exact Mass432.09
IUPAC Name4-[(3,4-dichlorophenyl)methyl]-N-[2-(trifluoromethyl)phenyl]piperazin-4-ium-1-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)N1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H18Cl2F3N3O/c20-15-6-5-13(11-16(15)21)12-26-7-9-27(10-8-26)18(28)25-17-4-2-1-3-14(17)19(22,23)24/h1-6,11H,7-10,12H2,(H,25,28)/p+1
InChIKeySYVZUKRZSBIRIE-UHFFFAOYSA-O
XLogP3.94
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.28
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methyl]-N-[2-(trifluoromethyl)phenyl]piperazin-4-ium-1-carboxamide?
The IUPAC name of 4-[(3,4-dichlorophenyl)methyl]-N-[2-(trifluoromethyl)phenyl]piperazin-4-ium-1-carboxamide (CID 2212483) is 4-[(3,4-dichlorophenyl)methyl]-N-[2-(trifluoromethyl)phenyl]piperazin-4-ium-1-carboxamide.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methyl]-N-[2-(trifluoromethyl)phenyl]piperazin-4-ium-1-carboxamide?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methyl]-N-[2-(trifluoromethyl)phenyl]piperazin-4-ium-1-carboxamide is O=C(Nc1ccccc1C(F)(F)F)N1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methyl]-N-[2-(trifluoromethyl)phenyl]piperazin-4-ium-1-carboxamide?
The InChIKey is SYVZUKRZSBIRIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18Cl2F3N3O/c20-15-6-5-13(11-16(15)21)12-26-7-9-27(10-8-26)18(28)25-17-4-2-1-3-14(17)19(22,23)24/h1-6,11H,7-10,12H2,(H,25,28)/p+1.
What are the key properties of 4-[(3,4-dichlorophenyl)methyl]-N-[2-(trifluoromethyl)phenyl]piperazin-4-ium-1-carboxamide?
4-[(3,4-dichlorophenyl)methyl]-N-[2-(trifluoromethyl)phenyl]piperazin-4-ium-1-carboxamide has a molecular weight of 433.28 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methyl]-N-[2-(trifluoromethyl)phenyl]piperazin-4-ium-1-carboxamide is sourced from PubChem (CID 2212483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).