N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(piperazin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine

C18H26F3N5O3 — CID 170982758

IUPACN-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(piperazin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CN1CCNCC1
InChIInChI=1S/C18H26F3N5O3/c1-17(2)28-15-11(24-14-8-23-7-13(25-14)18(19,20)21)10-27-12(16(15)29-17)9-26-5-3-22-4-6-26/h7-8,11-12,15-16,22H,3-6,9-10H2,1-2H3,(H,24,25)/t11-,12+,15+,16-/m0/s1
InChIKeyTUGJJGYHTGQFHK-OJDYBEQGSA-N
MW417.43 g/mol
LogP1.10
Rot. Bonds4

About N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(piperazin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine

N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(piperazin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 170982758) has the molecular formula C18H26F3N5O3 and a molecular weight of 417.43 g/mol. Its IUPAC name is N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(piperazin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound NameN-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(piperazin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
PubChem CID170982758
Molecular FormulaC18H26F3N5O3
Molecular Weight417.43 g/mol
Exact Mass417.20
IUPAC NameN-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(piperazin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CN1CCNCC1
InChIInChI=1S/C18H26F3N5O3/c1-17(2)28-15-11(24-14-8-23-7-13(25-14)18(19,20)21)10-27-12(16(15)29-17)9-26-5-3-22-4-6-26/h7-8,11-12,15-16,22H,3-6,9-10H2,1-2H3,(H,24,25)/t11-,12+,15+,16-/m0/s1
InChIKeyTUGJJGYHTGQFHK-OJDYBEQGSA-N
XLogP1.10
TPSA80.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(piperazin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(piperazin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(piperazin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine (CID 170982758) is N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(piperazin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(piperazin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(piperazin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CN1CCNCC1.
What is the InChIKey of N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(piperazin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is TUGJJGYHTGQFHK-OJDYBEQGSA-N. The full InChI is InChI=1S/C18H26F3N5O3/c1-17(2)28-15-11(24-14-8-23-7-13(25-14)18(19,20)21)10-27-12(16(15)29-17)9-26-5-3-22-4-6-26/h7-8,11-12,15-16,22H,3-6,9-10H2,1-2H3,(H,24,25)/t11-,12+,15+,16-/m0/s1.
What are the key properties of N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(piperazin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine?
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(piperazin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 417.43 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(piperazin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 170982758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).