3-fluoro-4-[3-[[[(3R,4S)-3-phenyl-1-piperidin-4-ylpiperidin-4-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]benzonitrile;dihydrochloride

C31H34Cl2F4N4O — CID 86613370

IUPAC3-fluoro-4-[3-[[[(3R,4S)-3-phenyl-1-piperidin-4-ylpiperidin-4-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]benzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(-c2ccc(OC(F)(F)F)c(CN[C@H]3CCN(C4CCNCC4)C[C@H]3c3ccccc3)c2)c(F)c1
InChIInChI=1S/C31H32F4N4O.2ClH/c32-28-16-21(18-36)6-8-26(28)23-7-9-30(40-31(33,34)35)24(17-23)19-38-29-12-15-39(25-10-13-37-14-11-25)20-27(29)22-4-2-1-3-5-22;;/h1-9,16-17,25,27,29,37-38H,10-15,19-20H2;2*1H/t27-,29-;;/m0../s1
InChIKeyOKGJLJVYJHIRLT-XJZDMYKTSA-N
MW625.54 g/mol
LogP6.81
Rot. Bonds7

About 3-fluoro-4-[3-[[[(3R,4S)-3-phenyl-1-piperidin-4-ylpiperidin-4-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]benzonitrile;dihydrochloride

3-fluoro-4-[3-[[[(3R,4S)-3-phenyl-1-piperidin-4-ylpiperidin-4-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]benzonitrile;dihydrochloride (PubChem CID 86613370) has the molecular formula C31H34Cl2F4N4O and a molecular weight of 625.54 g/mol. Its IUPAC name is 3-fluoro-4-[3-[[[(3R,4S)-3-phenyl-1-piperidin-4-ylpiperidin-4-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name3-fluoro-4-[3-[[[(3R,4S)-3-phenyl-1-piperidin-4-ylpiperidin-4-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]benzonitrile;dihydrochloride
PubChem CID86613370
Molecular FormulaC31H34Cl2F4N4O
Molecular Weight625.54 g/mol
Exact Mass624.20
IUPAC Name3-fluoro-4-[3-[[[(3R,4S)-3-phenyl-1-piperidin-4-ylpiperidin-4-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]benzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(-c2ccc(OC(F)(F)F)c(CN[C@H]3CCN(C4CCNCC4)C[C@H]3c3ccccc3)c2)c(F)c1
InChIInChI=1S/C31H32F4N4O.2ClH/c32-28-16-21(18-36)6-8-26(28)23-7-9-30(40-31(33,34)35)24(17-23)19-38-29-12-15-39(25-10-13-37-14-11-25)20-27(29)22-4-2-1-3-5-22;;/h1-9,16-17,25,27,29,37-38H,10-15,19-20H2;2*1H/t27-,29-;;/m0../s1
InChIKeyOKGJLJVYJHIRLT-XJZDMYKTSA-N
XLogP6.81
TPSA60.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.54
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-4-[3-[[[(3R,4S)-1-[2-(4-hydroxy-2-oxo-1,3-oxazol-3-yl)acetyl]-3-phenylpiperidin-4-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]benzonitrile
CID 91514566
4-[3-[[[1-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-3-phenylpiperidin-4-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]-3-fluorobenzonitrile
CID 69109340
3-fluoro-4-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]benzonitrile;dihydrochloride
CID 24799925
4-phenyl-3-[[[(3R,4S)-3-phenyl-1-(piperidine-4-carbonyl)piperidin-4-yl]amino]methyl]benzonitrile
CID 91503932
methyl (3R,4S)-4-[[5-(4-cyanophenyl)-2-methoxyphenyl]methylamino]-3-phenylpiperidine-1-carboxylate
CID 91216987
3-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]benzonitrile
CID 58902818
(3S,4R)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride
CID 69056577
4-[6-methoxy-5-[[[(3R,4S)-3-phenylpiperidin-4-yl]amino]methyl]-3-pyridinyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)
CID 160925427
(2S,3S)-N-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 10454013
3-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]-4-methoxybenzonitrile
CID 114503535
N-methylsulfonyl-N-[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide
CID 19696705
3-[[[(2R,3S)-2-phenylpiperidin-3-yl]amino]methyl]-4-(trifluoromethoxy)benzamide
CID 70104507

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-[[[(3R,4S)-3-phenyl-1-piperidin-4-ylpiperidin-4-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]benzonitrile;dihydrochloride?
The IUPAC name of 3-fluoro-4-[3-[[[(3R,4S)-3-phenyl-1-piperidin-4-ylpiperidin-4-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]benzonitrile;dihydrochloride (CID 86613370) is 3-fluoro-4-[3-[[[(3R,4S)-3-phenyl-1-piperidin-4-ylpiperidin-4-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]benzonitrile;dihydrochloride.
What is the SMILES notation for 3-fluoro-4-[3-[[[(3R,4S)-3-phenyl-1-piperidin-4-ylpiperidin-4-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]benzonitrile;dihydrochloride?
The canonical SMILES for 3-fluoro-4-[3-[[[(3R,4S)-3-phenyl-1-piperidin-4-ylpiperidin-4-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]benzonitrile;dihydrochloride is Cl.Cl.N#Cc1ccc(-c2ccc(OC(F)(F)F)c(CN[C@H]3CCN(C4CCNCC4)C[C@H]3c3ccccc3)c2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[3-[[[(3R,4S)-3-phenyl-1-piperidin-4-ylpiperidin-4-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]benzonitrile;dihydrochloride?
The InChIKey is OKGJLJVYJHIRLT-XJZDMYKTSA-N. The full InChI is InChI=1S/C31H32F4N4O.2ClH/c32-28-16-21(18-36)6-8-26(28)23-7-9-30(40-31(33,34)35)24(17-23)19-38-29-12-15-39(25-10-13-37-14-11-25)20-27(29)22-4-2-1-3-5-22;;/h1-9,16-17,25,27,29,37-38H,10-15,19-20H2;2*1H/t27-,29-;;/m0../s1.
What are the key properties of 3-fluoro-4-[3-[[[(3R,4S)-3-phenyl-1-piperidin-4-ylpiperidin-4-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]benzonitrile;dihydrochloride?
3-fluoro-4-[3-[[[(3R,4S)-3-phenyl-1-piperidin-4-ylpiperidin-4-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]benzonitrile;dihydrochloride has a molecular weight of 625.54 g/mol, XLogP of 6.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-[[[(3R,4S)-3-phenyl-1-piperidin-4-ylpiperidin-4-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 86613370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).