[4-[4-[(2,3-difluorophenyl)methylamino]piperidin-1-yl]phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone

C25H31F2N3O2 — CID 45174866

IUPAC[4-[4-[(2,3-difluorophenyl)methylamino]piperidin-1-yl]phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(N2CCC(NCc3cccc(F)c3F)CC2)cc1)N1CCCC(CO)C1
InChIInChI=1S/C25H31F2N3O2/c26-23-5-1-4-20(24(23)27)15-28-21-10-13-29(14-11-21)22-8-6-19(7-9-22)25(32)30-12-2-3-18(16-30)17-31/h1,4-9,18,21,28,31H,2-3,10-17H2
InChIKeyHZRIVVRJNILXNF-UHFFFAOYSA-N
MW443.54 g/mol
LogP3.57
Rot. Bonds6

About [4-[4-[(2,3-difluorophenyl)methylamino]piperidin-1-yl]phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone

[4-[4-[(2,3-difluorophenyl)methylamino]piperidin-1-yl]phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 45174866) has the molecular formula C25H31F2N3O2 and a molecular weight of 443.54 g/mol. Its IUPAC name is [4-[4-[(2,3-difluorophenyl)methylamino]piperidin-1-yl]phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[4-[(2,3-difluorophenyl)methylamino]piperidin-1-yl]phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID45174866
Molecular FormulaC25H31F2N3O2
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Name[4-[4-[(2,3-difluorophenyl)methylamino]piperidin-1-yl]phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(N2CCC(NCc3cccc(F)c3F)CC2)cc1)N1CCCC(CO)C1
InChIInChI=1S/C25H31F2N3O2/c26-23-5-1-4-20(24(23)27)15-28-21-10-13-29(14-11-21)22-8-6-19(7-9-22)25(32)30-12-2-3-18(16-30)17-31/h1,4-9,18,21,28,31H,2-3,10-17H2
InChIKeyHZRIVVRJNILXNF-UHFFFAOYSA-N
XLogP3.57
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[4-[(2,3-difluorophenyl)methylamino]piperidin-1-yl]phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone with MolForge

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Related Compounds

[4-[4-[(2,6-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 42166659
[4-[4-(2-adamantylmethylamino)piperidin-1-yl]phenyl]-[(3R)-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 25295009
[4-[4-[(2,6-difluoro-3-methylphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 125155531
[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 42436719
(3,4-difluorophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422289
[3-[(2,3-difluorophenyl)methylamino]phenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 111777953
[2-(ethylamino)-3-fluorophenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 62649666
(3S)-3-(hydroxymethyl)-N-[1-(4-methoxyphenyl)piperidin-4-yl]piperidine-1-carboxamide
CID 95597540
[4-[4-(cyclohexylamino)piperidin-1-yl]phenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 118755342
[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 42484509
4-fluoro-N-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3-methylbenzenesulfonamide
CID 112771520
4-[(2,3-difluorophenyl)methylamino]cyclohexane-1-carboxamide
CID 55149645

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2,3-difluorophenyl)methylamino]piperidin-1-yl]phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [4-[4-[(2,3-difluorophenyl)methylamino]piperidin-1-yl]phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone (CID 45174866) is [4-[4-[(2,3-difluorophenyl)methylamino]piperidin-1-yl]phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[4-[(2,3-difluorophenyl)methylamino]piperidin-1-yl]phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-[4-[(2,3-difluorophenyl)methylamino]piperidin-1-yl]phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone is O=C(c1ccc(N2CCC(NCc3cccc(F)c3F)CC2)cc1)N1CCCC(CO)C1.
What is the InChIKey of [4-[4-[(2,3-difluorophenyl)methylamino]piperidin-1-yl]phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is HZRIVVRJNILXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N3O2/c26-23-5-1-4-20(24(23)27)15-28-21-10-13-29(14-11-21)22-8-6-19(7-9-22)25(32)30-12-2-3-18(16-30)17-31/h1,4-9,18,21,28,31H,2-3,10-17H2.
What are the key properties of [4-[4-[(2,3-difluorophenyl)methylamino]piperidin-1-yl]phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone?
[4-[4-[(2,3-difluorophenyl)methylamino]piperidin-1-yl]phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 443.54 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2,3-difluorophenyl)methylamino]piperidin-1-yl]phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 45174866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).