[(7aS)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2-fluoro-2-methylpropoxy)phenyl]methanone

C23H24ClF2NO4 — CID 121387464

IUPAC[(7aS)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2-fluoro-2-methylpropoxy)phenyl]methanone
SMILESCC(C)(F)COc1ccc(C(=O)N2CC[C@@]3(c4cccc(F)c4)OCOC3C2)cc1Cl
InChIInChI=1S/C23H24ClF2NO4/c1-22(2,26)13-29-19-7-6-15(10-18(19)24)21(28)27-9-8-23(20(12-27)30-14-31-23)16-4-3-5-17(25)11-16/h3-7,10-11,20H,8-9,12-14H2,1-2H3/t20?,23-/m0/s1
InChIKeyPFCDUUXUNZHWQY-AKRCKQFNSA-N
MW451.90 g/mol
LogP4.72
Rot. Bonds5

About [(7aS)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2-fluoro-2-methylpropoxy)phenyl]methanone

[(7aS)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2-fluoro-2-methylpropoxy)phenyl]methanone (PubChem CID 121387464) has the molecular formula C23H24ClF2NO4 and a molecular weight of 451.90 g/mol. Its IUPAC name is [(7aS)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2-fluoro-2-methylpropoxy)phenyl]methanone.

Molecular Properties

Compound Name[(7aS)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2-fluoro-2-methylpropoxy)phenyl]methanone
PubChem CID121387464
Molecular FormulaC23H24ClF2NO4
Molecular Weight451.90 g/mol
Exact Mass451.14
IUPAC Name[(7aS)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2-fluoro-2-methylpropoxy)phenyl]methanone
SMILESCC(C)(F)COc1ccc(C(=O)N2CC[C@@]3(c4cccc(F)c4)OCOC3C2)cc1Cl
InChIInChI=1S/C23H24ClF2NO4/c1-22(2,26)13-29-19-7-6-15(10-18(19)24)21(28)27-9-8-23(20(12-27)30-14-31-23)16-4-3-5-17(25)11-16/h3-7,10-11,20H,8-9,12-14H2,1-2H3/t20?,23-/m0/s1
InChIKeyPFCDUUXUNZHWQY-AKRCKQFNSA-N
XLogP4.72
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.90
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(7aS)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2-fluoro-2-methylpropoxy)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7aS)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2-fluoro-2-methylpropoxy)phenyl]methanone?
The IUPAC name of [(7aS)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2-fluoro-2-methylpropoxy)phenyl]methanone (CID 121387464) is [(7aS)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2-fluoro-2-methylpropoxy)phenyl]methanone.
What is the SMILES notation for [(7aS)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2-fluoro-2-methylpropoxy)phenyl]methanone?
The canonical SMILES for [(7aS)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2-fluoro-2-methylpropoxy)phenyl]methanone is CC(C)(F)COc1ccc(C(=O)N2CC[C@@]3(c4cccc(F)c4)OCOC3C2)cc1Cl.
What is the InChIKey of [(7aS)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2-fluoro-2-methylpropoxy)phenyl]methanone?
The InChIKey is PFCDUUXUNZHWQY-AKRCKQFNSA-N. The full InChI is InChI=1S/C23H24ClF2NO4/c1-22(2,26)13-29-19-7-6-15(10-18(19)24)21(28)27-9-8-23(20(12-27)30-14-31-23)16-4-3-5-17(25)11-16/h3-7,10-11,20H,8-9,12-14H2,1-2H3/t20?,23-/m0/s1.
What are the key properties of [(7aS)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2-fluoro-2-methylpropoxy)phenyl]methanone?
[(7aS)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2-fluoro-2-methylpropoxy)phenyl]methanone has a molecular weight of 451.90 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7aS)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2-fluoro-2-methylpropoxy)phenyl]methanone is sourced from PubChem (CID 121387464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).