[4-[4-[(2,6-difluoro-3-methylphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone

C25H31F2N3O2 — CID 125155531

IUPAC[4-[4-[(2,6-difluoro-3-methylphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
SMILESCc1ccc(F)c(CNC2CCN(c3ccc(C(=O)N4CCC[C@@H](O)C4)cc3)CC2)c1F
InChIInChI=1S/C25H31F2N3O2/c1-17-4-9-23(26)22(24(17)27)15-28-19-10-13-29(14-11-19)20-7-5-18(6-8-20)25(32)30-12-2-3-21(31)16-30/h4-9,19,21,28,31H,2-3,10-16H2,1H3/t21-/m1/s1
InChIKeyGNWTWJKCMHIKDM-OAQYLSRUSA-N
MW443.54 g/mol
LogP3.63
Rot. Bonds5

About [4-[4-[(2,6-difluoro-3-methylphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone

[4-[4-[(2,6-difluoro-3-methylphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone (PubChem CID 125155531) has the molecular formula C25H31F2N3O2 and a molecular weight of 443.54 g/mol. Its IUPAC name is [4-[4-[(2,6-difluoro-3-methylphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[4-[(2,6-difluoro-3-methylphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
PubChem CID125155531
Molecular FormulaC25H31F2N3O2
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Name[4-[4-[(2,6-difluoro-3-methylphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
SMILESCc1ccc(F)c(CNC2CCN(c3ccc(C(=O)N4CCC[C@@H](O)C4)cc3)CC2)c1F
InChIInChI=1S/C25H31F2N3O2/c1-17-4-9-23(26)22(24(17)27)15-28-19-10-13-29(14-11-19)20-7-5-18(6-8-20)25(32)30-12-2-3-21(31)16-30/h4-9,19,21,28,31H,2-3,10-16H2,1H3/t21-/m1/s1
InChIKeyGNWTWJKCMHIKDM-OAQYLSRUSA-N
XLogP3.63
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[4-[(2,6-difluoro-3-methylphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone with MolForge

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Related Compounds

[4-[4-(cyclohexylamino)piperidin-1-yl]phenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 118755342
[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 42436719
[4-[4-[(2,3-difluorophenyl)methylamino]piperidin-1-yl]phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 45174866
(3-hydroxypiperidin-1-yl)-[4-[4-[(1-morpholin-4-ylcyclohexyl)methylamino]piperidin-1-yl]phenyl]methanone
CID 45187786
[4-[4-[(2,6-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 42166659
(3-chloro-4-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224293
[4-(diethylamino)phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224194
[4-(ethylamino)phenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 62178263
(3-fluoro-4-methylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66262037
[(3R)-3-hydroxypiperidin-1-yl]-[4-[4-[methyl-[2-(4-methylphenoxy)ethyl]amino]piperidin-1-yl]phenyl]methanone
CID 26342515
[(3S)-3-hydroxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 93032469
N-[1-[4-(dimethylamino)phenyl]piperidin-4-yl]-3-hydroxypiperidine-1-carboxamide
CID 111508241

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2,6-difluoro-3-methylphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone?
The IUPAC name of [4-[4-[(2,6-difluoro-3-methylphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone (CID 125155531) is [4-[4-[(2,6-difluoro-3-methylphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for [4-[4-[(2,6-difluoro-3-methylphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for [4-[4-[(2,6-difluoro-3-methylphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone is Cc1ccc(F)c(CNC2CCN(c3ccc(C(=O)N4CCC[C@@H](O)C4)cc3)CC2)c1F.
What is the InChIKey of [4-[4-[(2,6-difluoro-3-methylphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone?
The InChIKey is GNWTWJKCMHIKDM-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H31F2N3O2/c1-17-4-9-23(26)22(24(17)27)15-28-19-10-13-29(14-11-19)20-7-5-18(6-8-20)25(32)30-12-2-3-21(31)16-30/h4-9,19,21,28,31H,2-3,10-16H2,1H3/t21-/m1/s1.
What are the key properties of [4-[4-[(2,6-difluoro-3-methylphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone?
[4-[4-[(2,6-difluoro-3-methylphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 443.54 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2,6-difluoro-3-methylphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 125155531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).