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

C31H26F4N4O5 — CID 91514566

IUPAC3-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
SMILESN#Cc1ccc(-c2ccc(OC(F)(F)F)c(CN[C@H]3CCN(C(=O)Cn4c(O)coc4=O)C[C@H]3c3ccccc3)c2)c(F)c1
InChIInChI=1S/C31H26F4N4O5/c32-25-12-19(14-36)6-8-23(25)21-7-9-27(44-31(33,34)35)22(13-21)15-37-26-10-11-38(16-24(26)20-4-2-1-3-5-20)28(40)17-39-29(41)18-43-30(39)42/h1-9,12-13,18,24,26,37,41H,10-11,15-17H2/t24-,26-/m0/s1
InChIKeyONGOHBQOFPYXQJ-AHWVRZQESA-N
MW610.56 g/mol
LogP4.90
Rot. Bonds8

About 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

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 (PubChem CID 91514566) has the molecular formula C31H26F4N4O5 and a molecular weight of 610.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID91514566
Molecular FormulaC31H26F4N4O5
Molecular Weight610.56 g/mol
Exact Mass610.18
IUPAC Name3-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
SMILESN#Cc1ccc(-c2ccc(OC(F)(F)F)c(CN[C@H]3CCN(C(=O)Cn4c(O)coc4=O)C[C@H]3c3ccccc3)c2)c(F)c1
InChIInChI=1S/C31H26F4N4O5/c32-25-12-19(14-36)6-8-23(25)21-7-9-27(44-31(33,34)35)22(13-21)15-37-26-10-11-38(16-24(26)20-4-2-1-3-5-20)28(40)17-39-29(41)18-43-30(39)42/h1-9,12-13,18,24,26,37,41H,10-11,15-17H2/t24-,26-/m0/s1
InChIKeyONGOHBQOFPYXQJ-AHWVRZQESA-N
XLogP4.90
TPSA120.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.56
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[3-[[[(3R,4S)-3-phenyl-1-piperidin-4-ylpiperidin-4-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]benzonitrile;dihydrochloride
CID 86613370
methyl (3R,4S)-4-[[5-(4-cyanophenyl)-2-methoxyphenyl]methylamino]-3-phenylpiperidine-1-carboxylate
CID 91216987
(3S,4R)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride
CID 69056577
4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride
CID 69056582
3-fluoro-4-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]benzonitrile;dihydrochloride
CID 24799925
4-[(3S,4R)-3-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]piperidin-1-yl]-4-oxobutanoic acid
CID 87678132
N-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-4-oxobutyl]acetamide;hydrochloride
CID 57395694
3-[[[(2R,3S)-2-phenylpiperidin-3-yl]amino]methyl]-4-(trifluoromethoxy)benzamide
CID 70104507
N-[(3S,4R)-1-(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
CID 134278157
N-[2-[4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]-N-methylformamide;hydrochloride
CID 87914427
4-[6-methoxy-5-[[[(3R,4S)-3-phenylpiperidin-4-yl]amino]methyl]-3-pyridinyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)
CID 160925427

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(-c2ccc(OC(F)(F)F)c(CN[C@H]3CCN(C(=O)Cn4c(O)coc4=O)C[C@H]3c3ccccc3)c2)c(F)c1.
What is the InChIKey of 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?
The InChIKey is ONGOHBQOFPYXQJ-AHWVRZQESA-N. The full InChI is InChI=1S/C31H26F4N4O5/c32-25-12-19(14-36)6-8-23(25)21-7-9-27(44-31(33,34)35)22(13-21)15-37-26-10-11-38(16-24(26)20-4-2-1-3-5-20)28(40)17-39-29(41)18-43-30(39)42/h1-9,12-13,18,24,26,37,41H,10-11,15-17H2/t24-,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 610.56 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91514566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).