4-(2-chlorophenyl)-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide

C18H25ClF3N5 — CID 111177406

IUPAC4-(2-chlorophenyl)-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide
SMILESC/N=C(/NC1CCN(CC(F)(F)F)C1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C18H25ClF3N5/c1-23-17(24-14-6-7-25(12-14)13-18(20,21)22)27-10-8-26(9-11-27)16-5-3-2-4-15(16)19/h2-5,14H,6-13H2,1H3,(H,23,24)
InChIKeyWYENKENDGHEKDK-UHFFFAOYSA-N
MW403.88 g/mol
LogP2.67
Rot. Bonds3

About 4-(2-chlorophenyl)-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide

4-(2-chlorophenyl)-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide (PubChem CID 111177406) has the molecular formula C18H25ClF3N5 and a molecular weight of 403.88 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide
PubChem CID111177406
Molecular FormulaC18H25ClF3N5
Molecular Weight403.88 g/mol
Exact Mass403.18
IUPAC Name4-(2-chlorophenyl)-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide
SMILESC/N=C(/NC1CCN(CC(F)(F)F)C1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C18H25ClF3N5/c1-23-17(24-14-6-7-25(12-14)13-18(20,21)22)27-10-8-26(9-11-27)16-5-3-2-4-15(16)19/h2-5,14H,6-13H2,1H3,(H,23,24)
InChIKeyWYENKENDGHEKDK-UHFFFAOYSA-N
XLogP2.67
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.88
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide;hydroiodide
CID 110959714
4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide;hydroiodide
CID 111189003
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 110985898
N-cyclobutyl-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 119153263
4-(2-chlorophenyl)-N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111177797
N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2,3-dihydroindole-1-carboximidamide
CID 110983800
4-(2-chlorophenyl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
CID 111983859
N-ethyl-4-(2-fluorophenyl)-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111149259
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111174273
N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946682
4-(2-chlorophenyl)-N'-methyl-N-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111177513
1-(1-benzylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 48953524

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide?
The IUPAC name of 4-(2-chlorophenyl)-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide (CID 111177406) is 4-(2-chlorophenyl)-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2-chlorophenyl)-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(2-chlorophenyl)-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide is C/N=C(/NC1CCN(CC(F)(F)F)C1)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 4-(2-chlorophenyl)-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide?
The InChIKey is WYENKENDGHEKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClF3N5/c1-23-17(24-14-6-7-25(12-14)13-18(20,21)22)27-10-8-26(9-11-27)16-5-3-2-4-15(16)19/h2-5,14H,6-13H2,1H3,(H,23,24).
What are the key properties of 4-(2-chlorophenyl)-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide?
4-(2-chlorophenyl)-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide has a molecular weight of 403.88 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide is sourced from PubChem (CID 111177406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).