(7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[4-[(3,3-difluorocyclobutyl)methoxy]-3-methoxyphenyl]methanone

C25H27F2NO5 — CID 121387635

IUPAC(7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[4-[(3,3-difluorocyclobutyl)methoxy]-3-methoxyphenyl]methanone
SMILESCOc1cc(C(=O)N2CCC3(c4ccccc4)OCOC3C2)ccc1OCC1CC(F)(F)C1
InChIInChI=1S/C25H27F2NO5/c1-30-21-11-18(7-8-20(21)31-15-17-12-24(26,27)13-17)23(29)28-10-9-25(19-5-3-2-4-6-19)22(14-28)32-16-33-25/h2-8,11,17,22H,9-10,12-16H2,1H3
InChIKeyBENOWOAKJGZNDN-UHFFFAOYSA-N
MW459.49 g/mol
LogP4.23
Rot. Bonds6

About (7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[4-[(3,3-difluorocyclobutyl)methoxy]-3-methoxyphenyl]methanone

(7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[4-[(3,3-difluorocyclobutyl)methoxy]-3-methoxyphenyl]methanone (PubChem CID 121387635) has the molecular formula C25H27F2NO5 and a molecular weight of 459.49 g/mol. Its IUPAC name is (7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[4-[(3,3-difluorocyclobutyl)methoxy]-3-methoxyphenyl]methanone.

Molecular Properties

Compound Name(7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[4-[(3,3-difluorocyclobutyl)methoxy]-3-methoxyphenyl]methanone
PubChem CID121387635
Molecular FormulaC25H27F2NO5
Molecular Weight459.49 g/mol
Exact Mass459.19
IUPAC Name(7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[4-[(3,3-difluorocyclobutyl)methoxy]-3-methoxyphenyl]methanone
SMILESCOc1cc(C(=O)N2CCC3(c4ccccc4)OCOC3C2)ccc1OCC1CC(F)(F)C1
InChIInChI=1S/C25H27F2NO5/c1-30-21-11-18(7-8-20(21)31-15-17-12-24(26,27)13-17)23(29)28-10-9-25(19-5-3-2-4-6-19)22(14-28)32-16-33-25/h2-8,11,17,22H,9-10,12-16H2,1H3
InChIKeyBENOWOAKJGZNDN-UHFFFAOYSA-N
XLogP4.23
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[4-[(3,3-difluorocyclobutyl)methoxy]-3-methoxyphenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(7aR)-7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-fluoro-2-methylpropoxy)-3-methoxyphenyl]methanone
CID 121387320
[(7aR)-7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]methanone
CID 121387293
[7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[(3,3-difluorocyclobutyl)methylamino]-3-methoxyphenyl]methanone;molecular hydrogen
CID 158561479
[(7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 121387471
[(7aS)-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 121387314
[7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-(3,3,4,4-tetrafluorobutan-2-yloxy)phenyl]methanone
CID 121387727
[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-(3,3,4,4-tetrafluorobutan-2-yloxy)phenyl]methanone
CID 138473969
[(7aR)-7a-[6-(trifluoromethyl)-2-pyridinyl]-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(3,3-difluorocyclobutyl)methoxy]-6-methoxy-2-pyridinyl]methanone
CID 121387522
[(3aR,7aR)-7a-(6-methoxy-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 138473963
[7a-(3-methoxy-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-fluoro-2-methylpropoxy)-3-methylphenyl]methanone
CID 121387573
[7a-(4-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]methanone;molecular hydrogen
CID 161094301
[(3aR,7aR)-7a-(4-methoxy-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone;molecular hydrogen
CID 158179995

Frequently Asked Questions

What is the IUPAC name of (7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[4-[(3,3-difluorocyclobutyl)methoxy]-3-methoxyphenyl]methanone?
The IUPAC name of (7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[4-[(3,3-difluorocyclobutyl)methoxy]-3-methoxyphenyl]methanone (CID 121387635) is (7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[4-[(3,3-difluorocyclobutyl)methoxy]-3-methoxyphenyl]methanone.
What is the SMILES notation for (7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[4-[(3,3-difluorocyclobutyl)methoxy]-3-methoxyphenyl]methanone?
The canonical SMILES for (7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[4-[(3,3-difluorocyclobutyl)methoxy]-3-methoxyphenyl]methanone is COc1cc(C(=O)N2CCC3(c4ccccc4)OCOC3C2)ccc1OCC1CC(F)(F)C1.
What is the InChIKey of (7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[4-[(3,3-difluorocyclobutyl)methoxy]-3-methoxyphenyl]methanone?
The InChIKey is BENOWOAKJGZNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2NO5/c1-30-21-11-18(7-8-20(21)31-15-17-12-24(26,27)13-17)23(29)28-10-9-25(19-5-3-2-4-6-19)22(14-28)32-16-33-25/h2-8,11,17,22H,9-10,12-16H2,1H3.
What are the key properties of (7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[4-[(3,3-difluorocyclobutyl)methoxy]-3-methoxyphenyl]methanone?
(7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[4-[(3,3-difluorocyclobutyl)methoxy]-3-methoxyphenyl]methanone has a molecular weight of 459.49 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[4-[(3,3-difluorocyclobutyl)methoxy]-3-methoxyphenyl]methanone is sourced from PubChem (CID 121387635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).