N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-(4-fluorophenyl)propanamide

C21H28FNO6 — CID 69123361

IUPACN-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-(4-fluorophenyl)propanamide
SMILESCC(C(=O)N[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1)c1ccc(F)cc1
InChIInChI=1S/C21H28FNO6/c1-11(12-6-8-13(22)9-7-12)18(24)23-15-16(14-10-25-20(2,3)27-14)26-19-17(15)28-21(4,5)29-19/h6-9,11,14-17,19H,10H2,1-5H3,(H,23,24)/t11?,14-,15-,16-,17-,19-/m1/s1
InChIKeyCKTHNHYHGXTCCW-XCSXFEPPSA-N
MW409.45 g/mol
LogP2.44
Rot. Bonds4

About N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-(4-fluorophenyl)propanamide

N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-(4-fluorophenyl)propanamide (PubChem CID 69123361) has the molecular formula C21H28FNO6 and a molecular weight of 409.45 g/mol. Its IUPAC name is N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-(4-fluorophenyl)propanamide.

Molecular Properties

Compound NameN-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-(4-fluorophenyl)propanamide
PubChem CID69123361
Molecular FormulaC21H28FNO6
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC NameN-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-(4-fluorophenyl)propanamide
SMILESCC(C(=O)N[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1)c1ccc(F)cc1
InChIInChI=1S/C21H28FNO6/c1-11(12-6-8-13(22)9-7-12)18(24)23-15-16(14-10-25-20(2,3)27-14)26-19-17(15)28-21(4,5)29-19/h6-9,11,14-17,19H,10H2,1-5H3,(H,23,24)/t11?,14-,15-,16-,17-,19-/m1/s1
InChIKeyCKTHNHYHGXTCCW-XCSXFEPPSA-N
XLogP2.44
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-(4-fluorophenyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-(4-fluorophenyl)propanamide?
The IUPAC name of N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-(4-fluorophenyl)propanamide (CID 69123361) is N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-(4-fluorophenyl)propanamide.
What is the SMILES notation for N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-(4-fluorophenyl)propanamide?
The canonical SMILES for N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-(4-fluorophenyl)propanamide is CC(C(=O)N[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1)c1ccc(F)cc1.
What is the InChIKey of N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-(4-fluorophenyl)propanamide?
The InChIKey is CKTHNHYHGXTCCW-XCSXFEPPSA-N. The full InChI is InChI=1S/C21H28FNO6/c1-11(12-6-8-13(22)9-7-12)18(24)23-15-16(14-10-25-20(2,3)27-14)26-19-17(15)28-21(4,5)29-19/h6-9,11,14-17,19H,10H2,1-5H3,(H,23,24)/t11?,14-,15-,16-,17-,19-/m1/s1.
What are the key properties of N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-(4-fluorophenyl)propanamide?
N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-(4-fluorophenyl)propanamide has a molecular weight of 409.45 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-(4-fluorophenyl)propanamide is sourced from PubChem (CID 69123361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).