5-[[[(1R)-1-[5-[(1R)-1-(ethylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile

C31H36FN3O2 — CID 59953197

IUPAC5-[[[(1R)-1-[5-[(1R)-1-(ethylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile
SMILESCCN[C@H](Cc1ccccc1)C1OC(C)(C)OC1[C@@H](Cc1ccccc1)NCc1ccc(F)c(C#N)c1
InChIInChI=1S/C31H36FN3O2/c1-4-34-27(18-22-11-7-5-8-12-22)29-30(37-31(2,3)36-29)28(19-23-13-9-6-10-14-23)35-21-24-15-16-26(32)25(17-24)20-33/h5-17,27-30,34-35H,4,18-19,21H2,1-3H3/t27-,28-,29?,30?/m1/s1
InChIKeyGFLVJIMJQYMHCN-FSOBKABBSA-N
MW501.65 g/mol
LogP5.14
Rot. Bonds11

About 5-[[[(1R)-1-[5-[(1R)-1-(ethylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile

5-[[[(1R)-1-[5-[(1R)-1-(ethylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile (PubChem CID 59953197) has the molecular formula C31H36FN3O2 and a molecular weight of 501.65 g/mol. Its IUPAC name is 5-[[[(1R)-1-[5-[(1R)-1-(ethylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[[(1R)-1-[5-[(1R)-1-(ethylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile
PubChem CID59953197
Molecular FormulaC31H36FN3O2
Molecular Weight501.65 g/mol
Exact Mass501.28
IUPAC Name5-[[[(1R)-1-[5-[(1R)-1-(ethylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile
SMILESCCN[C@H](Cc1ccccc1)C1OC(C)(C)OC1[C@@H](Cc1ccccc1)NCc1ccc(F)c(C#N)c1
InChIInChI=1S/C31H36FN3O2/c1-4-34-27(18-22-11-7-5-8-12-22)29-30(37-31(2,3)36-29)28(19-23-13-9-6-10-14-23)35-21-24-15-16-26(32)25(17-24)20-33/h5-17,27-30,34-35H,4,18-19,21H2,1-3H3/t27-,28-,29?,30?/m1/s1
InChIKeyGFLVJIMJQYMHCN-FSOBKABBSA-N
XLogP5.14
TPSA66.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[[(1R)-1-[5-[(1R)-1-(ethylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile with MolForge

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Related Compounds

5-[[[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile
CID 9806990
5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-butyl-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile
CID 9829141
5-[[[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile
CID 9894113
5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-6-methoxy-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile
CID 10940210
N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
CID 15516175
5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile
CID 59131611
(1R)-N-benzyl-1-[(4S,5S)-5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine
CID 59910645
N-[(1R)-1-[(4S,5S)-5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]butan-1-amine
CID 59910646
5-[[[(2R,5R)-3,4-diethoxy-5-(ethylamino)-1,6-diphenylhexan-2-yl]amino]methyl]-2-fluorobenzonitrile
CID 59910647
5-[[(4R,8R)-4,8-dibenzyl-7-butyl-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile
CID 59952989
5-[[[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile
CID 59953190
N-[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
CID 59953191

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1R)-1-[5-[(1R)-1-(ethylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[[(1R)-1-[5-[(1R)-1-(ethylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile (CID 59953197) is 5-[[[(1R)-1-[5-[(1R)-1-(ethylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[[(1R)-1-[5-[(1R)-1-(ethylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[[(1R)-1-[5-[(1R)-1-(ethylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile is CCN[C@H](Cc1ccccc1)C1OC(C)(C)OC1[C@@H](Cc1ccccc1)NCc1ccc(F)c(C#N)c1.
What is the InChIKey of 5-[[[(1R)-1-[5-[(1R)-1-(ethylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile?
The InChIKey is GFLVJIMJQYMHCN-FSOBKABBSA-N. The full InChI is InChI=1S/C31H36FN3O2/c1-4-34-27(18-22-11-7-5-8-12-22)29-30(37-31(2,3)36-29)28(19-23-13-9-6-10-14-23)35-21-24-15-16-26(32)25(17-24)20-33/h5-17,27-30,34-35H,4,18-19,21H2,1-3H3/t27-,28-,29?,30?/m1/s1.
What are the key properties of 5-[[[(1R)-1-[5-[(1R)-1-(ethylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile?
5-[[[(1R)-1-[5-[(1R)-1-(ethylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile has a molecular weight of 501.65 g/mol, XLogP of 5.14, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1R)-1-[5-[(1R)-1-(ethylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 59953197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).