4-[[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]methyl]benzonitrile

C23H27F2N3 — CID 53322821

IUPAC4-[[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]methyl]benzonitrile
SMILESCN(Cc1ccc(C#N)cc1)C1CCC([C@H](N)Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C23H27F2N3/c1-28(15-17-4-2-16(14-26)3-5-17)21-9-6-18(7-10-21)23(27)13-19-12-20(24)8-11-22(19)25/h2-5,8,11-12,18,21,23H,6-7,9-10,13,15,27H2,1H3/t18?,21?,23-/m1/s1
InChIKeyNATRUDIFDYPBSP-PSGUAHCZSA-N
MW383.49 g/mol
LogP4.40
Rot. Bonds6

About 4-[[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]methyl]benzonitrile

4-[[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]methyl]benzonitrile (PubChem CID 53322821) has the molecular formula C23H27F2N3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 4-[[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]methyl]benzonitrile
PubChem CID53322821
Molecular FormulaC23H27F2N3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name4-[[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]methyl]benzonitrile
SMILESCN(Cc1ccc(C#N)cc1)C1CCC([C@H](N)Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C23H27F2N3/c1-28(15-17-4-2-16(14-26)3-5-17)21-9-6-18(7-10-21)23(27)13-19-12-20(24)8-11-22(19)25/h2-5,8,11-12,18,21,23H,6-7,9-10,13,15,27H2,1H3/t18?,21?,23-/m1/s1
InChIKeyNATRUDIFDYPBSP-PSGUAHCZSA-N
XLogP4.40
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]methyl]benzonitrile with MolForge

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Related Compounds

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CID 28615
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Benzhydryl-{2-[1-(4-fluoro-benzyl)-piperidin-4-yl]-ethyl}-amine
CID 10476240
4-[2-[(1-(Phenyl)ethyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]piperidine
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[2-(1-Benzyl-piperidin-4-yl)-ethyl]-[bis-(4-fluoro-phenyl)-methyl]-amine
CID 10672803
[Bis-(4-fluoro-phenyl)-methyl]-(1-phenethyl-piperidin-4-ylmethyl)-amine
CID 10693444
1-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperidin-4-amine
CID 11325506
4-[[[(3S,6S)-6-benzhydrylpiperidin-3-yl]amino]methyl]benzonitrile
CID 11740581
[2-(4-Cyclohexyl-piperazin-1-yl)-2-(4-trifluoromethyl-phenyl)-ethyl]-(2-p-tolyl-ethyl)-amine
CID 44401048
N-(4-ethylbenzyl)-N-[2-(4-fluorophenyl)ethyl]amine
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4-[(6-Benzhydryl-piperidin-3-ylamino)-methyl]-benzonitrile
CID 44309944

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]methyl]benzonitrile?
The IUPAC name of 4-[[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]methyl]benzonitrile (CID 53322821) is 4-[[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]methyl]benzonitrile is CN(Cc1ccc(C#N)cc1)C1CCC([C@H](N)Cc2cc(F)ccc2F)CC1.
What is the InChIKey of 4-[[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]methyl]benzonitrile?
The InChIKey is NATRUDIFDYPBSP-PSGUAHCZSA-N. The full InChI is InChI=1S/C23H27F2N3/c1-28(15-17-4-2-16(14-26)3-5-17)21-9-6-18(7-10-21)23(27)13-19-12-20(24)8-11-22(19)25/h2-5,8,11-12,18,21,23H,6-7,9-10,13,15,27H2,1H3/t18?,21?,23-/m1/s1.
What are the key properties of 4-[[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]methyl]benzonitrile?
4-[[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]methyl]benzonitrile has a molecular weight of 383.49 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]methyl]benzonitrile is sourced from PubChem (CID 53322821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).