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

C14H19F3N4O2 — CID 171556876

IUPAC(3aS,7S,7aR)-2,2,5-trimethyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine
SMILESCN1C[C@H](Nc2nccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]2C1
InChIInChI=1S/C14H19F3N4O2/c1-13(2)22-9-7-21(3)6-8(11(9)23-13)19-12-18-5-4-10(20-12)14(15,16)17/h4-5,8-9,11H,6-7H2,1-3H3,(H,18,19,20)/t8-,9-,11+/m0/s1
InChIKeyQHEXMHIYOCDANV-ATZCPNFKSA-N
MW332.33 g/mol
LogP1.74
Rot. Bonds2

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

(3aS,7S,7aR)-2,2,5-trimethyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine (PubChem CID 171556876) has the molecular formula C14H19F3N4O2 and a molecular weight of 332.33 g/mol. Its IUPAC name is (3aS,7S,7aR)-2,2,5-trimethyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine.

Molecular Properties

Compound Name(3aS,7S,7aR)-2,2,5-trimethyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine
PubChem CID171556876
Molecular FormulaC14H19F3N4O2
Molecular Weight332.33 g/mol
Exact Mass332.15
IUPAC Name(3aS,7S,7aR)-2,2,5-trimethyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine
SMILESCN1C[C@H](Nc2nccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]2C1
InChIInChI=1S/C14H19F3N4O2/c1-13(2)22-9-7-21(3)6-8(11(9)23-13)19-12-18-5-4-10(20-12)14(15,16)17/h4-5,8-9,11H,6-7H2,1-3H3,(H,18,19,20)/t8-,9-,11+/m0/s1
InChIKeyQHEXMHIYOCDANV-ATZCPNFKSA-N
XLogP1.74
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,7S,7aR)-2,2,5-trimethyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-4,6,7,7a-tetrahydro-3aH-[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)-2,2,5-trimethyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine?
The IUPAC name of (3aS,7S,7aR)-2,2,5-trimethyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine (CID 171556876) is (3aS,7S,7aR)-2,2,5-trimethyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine.
What is the SMILES notation for (3aS,7S,7aR)-2,2,5-trimethyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine?
The canonical SMILES for (3aS,7S,7aR)-2,2,5-trimethyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine is CN1C[C@H](Nc2nccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]2C1.
What is the InChIKey of (3aS,7S,7aR)-2,2,5-trimethyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine?
The InChIKey is QHEXMHIYOCDANV-ATZCPNFKSA-N. The full InChI is InChI=1S/C14H19F3N4O2/c1-13(2)22-9-7-21(3)6-8(11(9)23-13)19-12-18-5-4-10(20-12)14(15,16)17/h4-5,8-9,11H,6-7H2,1-3H3,(H,18,19,20)/t8-,9-,11+/m0/s1.
What are the key properties of (3aS,7S,7aR)-2,2,5-trimethyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine?
(3aS,7S,7aR)-2,2,5-trimethyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine has a molecular weight of 332.33 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aR)-2,2,5-trimethyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine is sourced from PubChem (CID 171556876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).