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

C36H38FN3O2 — CID 23382190

IUPAC5-[[[1-[5-[1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile
SMILESCC1(C)OC(C(Cc2ccccc2)NCc2ccccc2)C(C(Cc2ccccc2)NCc2ccc(F)c(C#N)c2)O1
InChIInChI=1S/C36H38FN3O2/c1-36(2)41-34(32(21-26-12-6-3-7-13-26)39-24-28-16-10-5-11-17-28)35(42-36)33(22-27-14-8-4-9-15-27)40-25-29-18-19-31(37)30(20-29)23-38/h3-20,32-35,39-40H,21-22,24-25H2,1-2H3
InChIKeyHIQAUFUPRIBRLV-UHFFFAOYSA-N
MW563.72 g/mol
LogP6.32
Rot. Bonds12

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

5-[[[1-[5-[1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile (PubChem CID 23382190) has the molecular formula C36H38FN3O2 and a molecular weight of 563.72 g/mol. Its IUPAC name is 5-[[[1-[5-[1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[[1-[5-[1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile
PubChem CID23382190
Molecular FormulaC36H38FN3O2
Molecular Weight563.72 g/mol
Exact Mass563.29
IUPAC Name5-[[[1-[5-[1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile
SMILESCC1(C)OC(C(Cc2ccccc2)NCc2ccccc2)C(C(Cc2ccccc2)NCc2ccc(F)c(C#N)c2)O1
InChIInChI=1S/C36H38FN3O2/c1-36(2)41-34(32(21-26-12-6-3-7-13-26)39-24-28-16-10-5-11-17-28)35(42-36)33(22-27-14-8-4-9-15-27)40-25-29-18-19-31(37)30(20-29)23-38/h3-20,32-35,39-40H,21-22,24-25H2,1-2H3
InChIKeyHIQAUFUPRIBRLV-UHFFFAOYSA-N
XLogP6.32
TPSA66.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.72
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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)-4,7,8-tribenzyl-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 9873229
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
5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(3-methylphenyl)methyl]-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]methyl]-2-fluorobenzonitrile
CID 59131900
(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-[[[(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-[[[1-[5-[1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[[1-[5-[1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile (CID 23382190) is 5-[[[1-[5-[1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[[1-[5-[1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[[1-[5-[1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile is CC1(C)OC(C(Cc2ccccc2)NCc2ccccc2)C(C(Cc2ccccc2)NCc2ccc(F)c(C#N)c2)O1.
What is the InChIKey of 5-[[[1-[5-[1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile?
The InChIKey is HIQAUFUPRIBRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN3O2/c1-36(2)41-34(32(21-26-12-6-3-7-13-26)39-24-28-16-10-5-11-17-28)35(42-36)33(22-27-14-8-4-9-15-27)40-25-29-18-19-31(37)30(20-29)23-38/h3-20,32-35,39-40H,21-22,24-25H2,1-2H3.
What are the key properties of 5-[[[1-[5-[1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile?
5-[[[1-[5-[1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile has a molecular weight of 563.72 g/mol, XLogP of 6.32, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-[5-[1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 23382190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).