[(7aR)-2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone

C22H23F3N2O6 — CID 121387547

IUPAC[(7aR)-2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
SMILES[2H]C1([2H])OC2CN(C(=O)c3ccc(OCCOC(F)(F)F)c(OC)c3)CC[C@]2(c2ccccn2)O1
InChIInChI=1S/C22H23F3N2O6/c1-29-17-12-15(5-6-16(17)30-10-11-32-22(23,24)25)20(28)27-9-7-21(18-4-2-3-8-26-18)19(13-27)31-14-33-21/h2-6,8,12,19H,7,9-11,13-14H2,1H3/t19?,21-/m1/s1/i14D2
InChIKeySCJTZKNNTPTNIQ-FNHANVLDSA-N
MW470.44 g/mol
LogP3.12
Rot. Bonds7

About [(7aR)-2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone

[(7aR)-2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone (PubChem CID 121387547) has the molecular formula C22H23F3N2O6 and a molecular weight of 470.44 g/mol. Its IUPAC name is [(7aR)-2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone.

Molecular Properties

Compound Name[(7aR)-2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
PubChem CID121387547
Molecular FormulaC22H23F3N2O6
Molecular Weight470.44 g/mol
Exact Mass470.16
IUPAC Name[(7aR)-2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
SMILES[2H]C1([2H])OC2CN(C(=O)c3ccc(OCCOC(F)(F)F)c(OC)c3)CC[C@]2(c2ccccn2)O1
InChIInChI=1S/C22H23F3N2O6/c1-29-17-12-15(5-6-16(17)30-10-11-32-22(23,24)25)20(28)27-9-7-21(18-4-2-3-8-26-18)19(13-27)31-14-33-21/h2-6,8,12,19H,7,9-11,13-14H2,1H3/t19?,21-/m1/s1/i14D2
InChIKeySCJTZKNNTPTNIQ-FNHANVLDSA-N
XLogP3.12
TPSA79.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(7aR)-2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7aR)-2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone?
The IUPAC name of [(7aR)-2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone (CID 121387547) is [(7aR)-2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone.
What is the SMILES notation for [(7aR)-2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone?
The canonical SMILES for [(7aR)-2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone is [2H]C1([2H])OC2CN(C(=O)c3ccc(OCCOC(F)(F)F)c(OC)c3)CC[C@]2(c2ccccn2)O1.
What is the InChIKey of [(7aR)-2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone?
The InChIKey is SCJTZKNNTPTNIQ-FNHANVLDSA-N. The full InChI is InChI=1S/C22H23F3N2O6/c1-29-17-12-15(5-6-16(17)30-10-11-32-22(23,24)25)20(28)27-9-7-21(18-4-2-3-8-26-18)19(13-27)31-14-33-21/h2-6,8,12,19H,7,9-11,13-14H2,1H3/t19?,21-/m1/s1/i14D2.
What are the key properties of [(7aR)-2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone?
[(7aR)-2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone has a molecular weight of 470.44 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7aR)-2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone is sourced from PubChem (CID 121387547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).