N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C21H39F3N6 — CID 109376097

IUPACN'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(/NCC1(N2CCCCC2)CCN(C)CC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C21H39F3N6/c1-18(21(22,23)24)28-13-15-29(16-14-28)19(25-2)26-17-20(7-11-27(3)12-8-20)30-9-5-4-6-10-30/h18H,4-17H2,1-3H3,(H,25,26)
InChIKeyBEAXFLYLKMIPEM-UHFFFAOYSA-N
MW432.58 g/mol
LogP2.08
Rot. Bonds4

About N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376097) has the molecular formula C21H39F3N6 and a molecular weight of 432.58 g/mol. Its IUPAC name is N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376097
Molecular FormulaC21H39F3N6
Molecular Weight432.58 g/mol
Exact Mass432.32
IUPAC NameN'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(/NCC1(N2CCCCC2)CCN(C)CC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C21H39F3N6/c1-18(21(22,23)24)28-13-15-29(16-14-28)19(25-2)26-17-20(7-11-27(3)12-8-20)30-9-5-4-6-10-30/h18H,4-17H2,1-3H3,(H,25,26)
InChIKeyBEAXFLYLKMIPEM-UHFFFAOYSA-N
XLogP2.08
TPSA37.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.58
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376097) is N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(/NCC1(N2CCCCC2)CCN(C)CC1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is BEAXFLYLKMIPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39F3N6/c1-18(21(22,23)24)28-13-15-29(16-14-28)19(25-2)26-17-20(7-11-27(3)12-8-20)30-9-5-4-6-10-30/h18H,4-17H2,1-3H3,(H,25,26).
What are the key properties of N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 432.58 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).