(3S)-3-[(cyclohexylmethylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one

C20H28F2N2O2 — CID 42508110

IUPAC(3S)-3-[(cyclohexylmethylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
SMILESO=C1N(Cc2ccc(F)c(F)c2)CCC[C@]1(O)CNCC1CCCCC1
InChIInChI=1S/C20H28F2N2O2/c21-17-8-7-16(11-18(17)22)13-24-10-4-9-20(26,19(24)25)14-23-12-15-5-2-1-3-6-15/h7-8,11,15,23,26H,1-6,9-10,12-14H2/t20-/m0/s1
InChIKeyULJWFOJTOONHQH-FQEVSTJZSA-N
MW366.45 g/mol
LogP2.99
Rot. Bonds6

About (3S)-3-[(cyclohexylmethylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one

(3S)-3-[(cyclohexylmethylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one (PubChem CID 42508110) has the molecular formula C20H28F2N2O2 and a molecular weight of 366.45 g/mol. Its IUPAC name is (3S)-3-[(cyclohexylmethylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(cyclohexylmethylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
PubChem CID42508110
Molecular FormulaC20H28F2N2O2
Molecular Weight366.45 g/mol
Exact Mass366.21
IUPAC Name(3S)-3-[(cyclohexylmethylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
SMILESO=C1N(Cc2ccc(F)c(F)c2)CCC[C@]1(O)CNCC1CCCCC1
InChIInChI=1S/C20H28F2N2O2/c21-17-8-7-16(11-18(17)22)13-24-10-4-9-20(26,19(24)25)14-23-12-15-5-2-1-3-6-15/h7-8,11,15,23,26H,1-6,9-10,12-14H2/t20-/m0/s1
InChIKeyULJWFOJTOONHQH-FQEVSTJZSA-N
XLogP2.99
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[[(1-acetylpiperidin-4-yl)methylamino]methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 25493488
3-[(benzylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 45212933
(3S)-3-[(cyclobutylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 25378903
(3S)-1-[(3,4-difluorophenyl)methyl]-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one
CID 42244126
(3S)-1-[(3,4-difluorophenyl)methyl]-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-hydroxypiperidin-2-one
CID 95227354
(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylsulfonylethylamino)methyl]piperidin-2-one
CID 95216266
N-[2-[[(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]ethyl]acetamide
CID 95190755
(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]piperidin-2-one
CID 42310833
(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(1-methylpyrazol-4-yl)methylamino]methyl]piperidin-2-one
CID 42508145
(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-(piperidin-1-ylmethyl)piperidin-2-one
CID 25294220
1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]piperidin-2-one
CID 45197923
1-(cyclobutylmethyl)-3-[(cyclohexylmethylamino)methyl]-3-hydroxypiperidin-2-one
CID 45237725

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(cyclohexylmethylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one?
The IUPAC name of (3S)-3-[(cyclohexylmethylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one (CID 42508110) is (3S)-3-[(cyclohexylmethylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one.
What is the SMILES notation for (3S)-3-[(cyclohexylmethylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one?
The canonical SMILES for (3S)-3-[(cyclohexylmethylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one is O=C1N(Cc2ccc(F)c(F)c2)CCC[C@]1(O)CNCC1CCCCC1.
What is the InChIKey of (3S)-3-[(cyclohexylmethylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one?
The InChIKey is ULJWFOJTOONHQH-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H28F2N2O2/c21-17-8-7-16(11-18(17)22)13-24-10-4-9-20(26,19(24)25)14-23-12-15-5-2-1-3-6-15/h7-8,11,15,23,26H,1-6,9-10,12-14H2/t20-/m0/s1.
What are the key properties of (3S)-3-[(cyclohexylmethylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one?
(3S)-3-[(cyclohexylmethylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one has a molecular weight of 366.45 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(cyclohexylmethylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one is sourced from PubChem (CID 42508110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).