5-[[[(2R,5R)-3,4-diethoxy-5-(ethylamino)-1,6-diphenylhexan-2-yl]amino]methyl]-2-fluorobenzonitrile

C32H40FN3O2 — CID 59910647

IUPAC5-[[[(2R,5R)-3,4-diethoxy-5-(ethylamino)-1,6-diphenylhexan-2-yl]amino]methyl]-2-fluorobenzonitrile
SMILESCCN[C@H](Cc1ccccc1)C(OCC)C(OCC)[C@@H](Cc1ccccc1)NCc1ccc(F)c(C#N)c1
InChIInChI=1S/C32H40FN3O2/c1-4-35-29(20-24-13-9-7-10-14-24)31(37-5-2)32(38-6-3)30(21-25-15-11-8-12-16-25)36-23-26-17-18-28(33)27(19-26)22-34/h7-19,29-32,35-36H,4-6,20-21,23H2,1-3H3/t29-,30-,31?,32?/m1/s1
InChIKeyTXLVEBTWIDTYDA-NXFCCEIPSA-N
MW517.69 g/mol
LogP5.43
Rot. Bonds16

About 5-[[[(2R,5R)-3,4-diethoxy-5-(ethylamino)-1,6-diphenylhexan-2-yl]amino]methyl]-2-fluorobenzonitrile

5-[[[(2R,5R)-3,4-diethoxy-5-(ethylamino)-1,6-diphenylhexan-2-yl]amino]methyl]-2-fluorobenzonitrile (PubChem CID 59910647) has the molecular formula C32H40FN3O2 and a molecular weight of 517.69 g/mol. Its IUPAC name is 5-[[[(2R,5R)-3,4-diethoxy-5-(ethylamino)-1,6-diphenylhexan-2-yl]amino]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[[(2R,5R)-3,4-diethoxy-5-(ethylamino)-1,6-diphenylhexan-2-yl]amino]methyl]-2-fluorobenzonitrile
PubChem CID59910647
Molecular FormulaC32H40FN3O2
Molecular Weight517.69 g/mol
Exact Mass517.31
IUPAC Name5-[[[(2R,5R)-3,4-diethoxy-5-(ethylamino)-1,6-diphenylhexan-2-yl]amino]methyl]-2-fluorobenzonitrile
SMILESCCN[C@H](Cc1ccccc1)C(OCC)C(OCC)[C@@H](Cc1ccccc1)NCc1ccc(F)c(C#N)c1
InChIInChI=1S/C32H40FN3O2/c1-4-35-29(20-24-13-9-7-10-14-24)31(37-5-2)32(38-6-3)30(21-25-15-11-8-12-16-25)36-23-26-17-18-28(33)27(19-26)22-34/h7-19,29-32,35-36H,4-6,20-21,23H2,1-3H3/t29-,30-,31?,32?/m1/s1
InChIKeyTXLVEBTWIDTYDA-NXFCCEIPSA-N
XLogP5.43
TPSA66.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.69
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[[(2R,5R)-3,4-diethoxy-5-(ethylamino)-1,6-diphenylhexan-2-yl]amino]methyl]-2-fluorobenzonitrile 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

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-[[[(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-[[[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile
CID 59953190
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
5-[[[(1R)-1-[5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile
CID 59953198
(1R)-1-[2-fluoro-3-[3-(2-morpholin-2-ylethyl)phenyl]phenyl]ethanamine
CID 141438071
(2R,3S)-4-(3,5-difluorophenyl)-2-methoxy-1-N-[(3-methylphenyl)methyl]butane-1,3-diamine
CID 142872351
5-[[[(1S)-1-[(4R,5R)-5-[(1S)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile
CID 11731133
5-[[[1-[5-[1-(Benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile
CID 23382190
5-[[[1-[5-[1-(Butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile
CID 23382191
5-[[[1-[5-[1-(Ethylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile
CID 23382192
3-[[[(4-Fluorophenyl)-(oxolan-2-yl)methyl]amino]methyl]benzonitrile
CID 56820912

Frequently Asked Questions

What is the IUPAC name of 5-[[[(2R,5R)-3,4-diethoxy-5-(ethylamino)-1,6-diphenylhexan-2-yl]amino]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[[(2R,5R)-3,4-diethoxy-5-(ethylamino)-1,6-diphenylhexan-2-yl]amino]methyl]-2-fluorobenzonitrile (CID 59910647) is 5-[[[(2R,5R)-3,4-diethoxy-5-(ethylamino)-1,6-diphenylhexan-2-yl]amino]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[[(2R,5R)-3,4-diethoxy-5-(ethylamino)-1,6-diphenylhexan-2-yl]amino]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[[(2R,5R)-3,4-diethoxy-5-(ethylamino)-1,6-diphenylhexan-2-yl]amino]methyl]-2-fluorobenzonitrile is CCN[C@H](Cc1ccccc1)C(OCC)C(OCC)[C@@H](Cc1ccccc1)NCc1ccc(F)c(C#N)c1.
What is the InChIKey of 5-[[[(2R,5R)-3,4-diethoxy-5-(ethylamino)-1,6-diphenylhexan-2-yl]amino]methyl]-2-fluorobenzonitrile?
The InChIKey is TXLVEBTWIDTYDA-NXFCCEIPSA-N. The full InChI is InChI=1S/C32H40FN3O2/c1-4-35-29(20-24-13-9-7-10-14-24)31(37-5-2)32(38-6-3)30(21-25-15-11-8-12-16-25)36-23-26-17-18-28(33)27(19-26)22-34/h7-19,29-32,35-36H,4-6,20-21,23H2,1-3H3/t29-,30-,31?,32?/m1/s1.
What are the key properties of 5-[[[(2R,5R)-3,4-diethoxy-5-(ethylamino)-1,6-diphenylhexan-2-yl]amino]methyl]-2-fluorobenzonitrile?
5-[[[(2R,5R)-3,4-diethoxy-5-(ethylamino)-1,6-diphenylhexan-2-yl]amino]methyl]-2-fluorobenzonitrile has a molecular weight of 517.69 g/mol, XLogP of 5.43, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(2R,5R)-3,4-diethoxy-5-(ethylamino)-1,6-diphenylhexan-2-yl]amino]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 59910647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).