(3aS,7S,7aR)-2,2-dimethyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-amine

C13H17F3N4O2 — CID 171558573

IUPAC(3aS,7S,7aR)-2,2-dimethyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-amine
SMILESCC1(C)O[C@@H]2[C@@H](Nc3nccc(C(F)(F)F)n3)CNC[C@@H]2O1
InChIInChI=1S/C13H17F3N4O2/c1-12(2)21-8-6-17-5-7(10(8)22-12)19-11-18-4-3-9(20-11)13(14,15)16/h3-4,7-8,10,17H,5-6H2,1-2H3,(H,18,19,20)/t7-,8-,10+/m0/s1
InChIKeyWEAVEBIZFQZUOL-OYNCUSHFSA-N
MW318.30 g/mol
LogP1.40
Rot. Bonds2

About (3aS,7S,7aR)-2,2-dimethyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-amine

(3aS,7S,7aR)-2,2-dimethyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-amine (PubChem CID 171558573) has the molecular formula C13H17F3N4O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is (3aS,7S,7aR)-2,2-dimethyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-amine.

Molecular Properties

Compound Name(3aS,7S,7aR)-2,2-dimethyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-amine
PubChem CID171558573
Molecular FormulaC13H17F3N4O2
Molecular Weight318.30 g/mol
Exact Mass318.13
IUPAC Name(3aS,7S,7aR)-2,2-dimethyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-amine
SMILESCC1(C)O[C@@H]2[C@@H](Nc3nccc(C(F)(F)F)n3)CNC[C@@H]2O1
InChIInChI=1S/C13H17F3N4O2/c1-12(2)21-8-6-17-5-7(10(8)22-12)19-11-18-4-3-9(20-11)13(14,15)16/h3-4,7-8,10,17H,5-6H2,1-2H3,(H,18,19,20)/t7-,8-,10+/m0/s1
InChIKeyWEAVEBIZFQZUOL-OYNCUSHFSA-N
XLogP1.40
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,7S,7aR)-2,2-dimethyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aR)-2,2-dimethyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-amine?
The IUPAC name of (3aS,7S,7aR)-2,2-dimethyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-amine (CID 171558573) is (3aS,7S,7aR)-2,2-dimethyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-amine.
What is the SMILES notation for (3aS,7S,7aR)-2,2-dimethyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-amine?
The canonical SMILES for (3aS,7S,7aR)-2,2-dimethyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-amine is CC1(C)O[C@@H]2[C@@H](Nc3nccc(C(F)(F)F)n3)CNC[C@@H]2O1.
What is the InChIKey of (3aS,7S,7aR)-2,2-dimethyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-amine?
The InChIKey is WEAVEBIZFQZUOL-OYNCUSHFSA-N. The full InChI is InChI=1S/C13H17F3N4O2/c1-12(2)21-8-6-17-5-7(10(8)22-12)19-11-18-4-3-9(20-11)13(14,15)16/h3-4,7-8,10,17H,5-6H2,1-2H3,(H,18,19,20)/t7-,8-,10+/m0/s1.
What are the key properties of (3aS,7S,7aR)-2,2-dimethyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-amine?
(3aS,7S,7aR)-2,2-dimethyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-amine has a molecular weight of 318.30 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aR)-2,2-dimethyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-amine is sourced from PubChem (CID 171558573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).