2-[4-[5-[(3S)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile

C90H104F5N17O6 — CID 158904996

IUPAC2-[4-[5-[(3S)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
SMILESCc1cc(C)c(C(=O)N2CCN(CC(F)(F)F)[C@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3cc(F)ccn3)[C@@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3cc(F)ccn3)[C@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/2C31H35FN6O2.C28H34F3N5O2/c2*1-21-15-22(2)28(35-25-8-11-36(12-9-25)29-6-4-3-5-23(29)18-33)17-27(21)31(40)37-13-14-38(26(19-37)20-39)30-16-24(32)7-10-34-30;1-19-13-20(2)25(33-22-7-9-34(10-8-22)26-6-4-3-5-21(26)15-32)14-24(19)27(38)35-11-12-36(18-28(29,30)31)23(16-35)17-37/h2*3-7,10,15-17,25-26,35,39H,8-9,11-14,19-20H2,1-2H3;3-6,13-14,22-23,33,37H,7-12,16-18H2,1-2H3/t2*26-;23-/m100/s1
InChIKeyJFXWWQVFPTZQTD-XLOHDCHPSA-N
MW1614.92 g/mol
LogP12.16
Rot. Bonds18

About 2-[4-[5-[(3S)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile

2-[4-[5-[(3S)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile (PubChem CID 158904996) has the molecular formula C90H104F5N17O6 and a molecular weight of 1614.92 g/mol. Its IUPAC name is 2-[4-[5-[(3S)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[5-[(3S)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
PubChem CID158904996
Molecular FormulaC90H104F5N17O6
Molecular Weight1614.92 g/mol
Exact Mass1613.83
IUPAC Name2-[4-[5-[(3S)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
SMILESCc1cc(C)c(C(=O)N2CCN(CC(F)(F)F)[C@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3cc(F)ccn3)[C@@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3cc(F)ccn3)[C@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/2C31H35FN6O2.C28H34F3N5O2/c2*1-21-15-22(2)28(35-25-8-11-36(12-9-25)29-6-4-3-5-23(29)18-33)17-27(21)31(40)37-13-14-38(26(19-37)20-39)30-16-24(32)7-10-34-30;1-19-13-20(2)25(33-22-7-9-34(10-8-22)26-6-4-3-5-21(26)15-32)14-24(19)27(38)35-11-12-36(18-28(29,30)31)23(16-35)17-37/h2*3-7,10,15-17,25-26,35,39H,8-9,11-14,19-20H2,1-2H3;3-6,13-14,22-23,33,37H,7-12,16-18H2,1-2H3/t2*26-;23-/m100/s1
InChIKeyJFXWWQVFPTZQTD-XLOHDCHPSA-N
XLogP12.16
TPSA274.30 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001614.92
LogP ≤ 512.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Analyze 2-[4-[5-[(3S)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile 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

2-[4-[5-[(3S)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134493175
[(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)amino]phenyl]methanone
CID 139491856
N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 68288960
N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-6-morpholin-4-ylpyridine-3-carboxamide
CID 68288988
N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]-6-morpholin-4-ylpyridine-3-carboxamide
CID 68289095
N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]-6-morpholin-4-ylpyridine-3-carboxamide
CID 68289169
N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-6-piperazin-1-ylpyridine-3-carboxamide
CID 70872593
[5-Methyl-2-(2-methyl-4-pyridinyl)phenyl]-[3-[2-[6-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]-2-pyridinyl]ethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 123427541
2-[4-[5-[(3S)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134493147
2-[4-[5-[(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134493264
2-[4-[5-[(3R)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134493333
2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134493336

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(3S)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[5-[(3S)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile (CID 158904996) is 2-[4-[5-[(3S)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[5-[(3S)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[5-[(3S)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile is Cc1cc(C)c(C(=O)N2CCN(CC(F)(F)F)[C@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3cc(F)ccn3)[C@@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3cc(F)ccn3)[C@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-[5-[(3S)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?
The InChIKey is JFXWWQVFPTZQTD-XLOHDCHPSA-N. The full InChI is InChI=1S/2C31H35FN6O2.C28H34F3N5O2/c2*1-21-15-22(2)28(35-25-8-11-36(12-9-25)29-6-4-3-5-23(29)18-33)17-27(21)31(40)37-13-14-38(26(19-37)20-39)30-16-24(32)7-10-34-30;1-19-13-20(2)25(33-22-7-9-34(10-8-22)26-6-4-3-5-21(26)15-32)14-24(19)27(38)35-11-12-36(18-28(29,30)31)23(16-35)17-37/h2*3-7,10,15-17,25-26,35,39H,8-9,11-14,19-20H2,1-2H3;3-6,13-14,22-23,33,37H,7-12,16-18H2,1-2H3/t2*26-;23-/m100/s1.
What are the key properties of 2-[4-[5-[(3S)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?
2-[4-[5-[(3S)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile has a molecular weight of 1614.92 g/mol, XLogP of 12.16, 18 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(3S)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3R)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;2-[4-[5-[(3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 158904996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).