(3R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[[(4-methyl-1H-benzimidazol-2-yl)methylamino]methyl]piperidin-2-one

C22H25FN4O2 — CID 95201048

IUPAC(3R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[[(4-methyl-1H-benzimidazol-2-yl)methylamino]methyl]piperidin-2-one
SMILESCc1cccc2[nH]c(CNC[C@]3(O)CCCN(Cc4ccc(F)cc4)C3=O)nc12
InChIInChI=1S/C22H25FN4O2/c1-15-4-2-5-18-20(15)26-19(25-18)12-24-14-22(29)10-3-11-27(21(22)28)13-16-6-8-17(23)9-7-16/h2,4-9,24,29H,3,10-14H2,1H3,(H,25,26)/t22-/m1/s1
InChIKeyBXFIZVGWVQOVRG-JOCHJYFZSA-N
MW396.47 g/mol
LogP2.65
Rot. Bonds6

About (3R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[[(4-methyl-1H-benzimidazol-2-yl)methylamino]methyl]piperidin-2-one

(3R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[[(4-methyl-1H-benzimidazol-2-yl)methylamino]methyl]piperidin-2-one (PubChem CID 95201048) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is (3R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[[(4-methyl-1H-benzimidazol-2-yl)methylamino]methyl]piperidin-2-one.

Molecular Properties

Compound Name(3R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[[(4-methyl-1H-benzimidazol-2-yl)methylamino]methyl]piperidin-2-one
PubChem CID95201048
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name(3R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[[(4-methyl-1H-benzimidazol-2-yl)methylamino]methyl]piperidin-2-one
SMILESCc1cccc2[nH]c(CNC[C@]3(O)CCCN(Cc4ccc(F)cc4)C3=O)nc12
InChIInChI=1S/C22H25FN4O2/c1-15-4-2-5-18-20(15)26-19(25-18)12-24-14-22(29)10-3-11-27(21(22)28)13-16-6-8-17(23)9-7-16/h2,4-9,24,29H,3,10-14H2,1H3,(H,25,26)/t22-/m1/s1
InChIKeyBXFIZVGWVQOVRG-JOCHJYFZSA-N
XLogP2.65
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[[(4-methyl-1H-benzimidazol-2-yl)methylamino]methyl]piperidin-2-one?
The IUPAC name of (3R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[[(4-methyl-1H-benzimidazol-2-yl)methylamino]methyl]piperidin-2-one (CID 95201048) is (3R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[[(4-methyl-1H-benzimidazol-2-yl)methylamino]methyl]piperidin-2-one.
What is the SMILES notation for (3R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[[(4-methyl-1H-benzimidazol-2-yl)methylamino]methyl]piperidin-2-one?
The canonical SMILES for (3R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[[(4-methyl-1H-benzimidazol-2-yl)methylamino]methyl]piperidin-2-one is Cc1cccc2[nH]c(CNC[C@]3(O)CCCN(Cc4ccc(F)cc4)C3=O)nc12.
What is the InChIKey of (3R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[[(4-methyl-1H-benzimidazol-2-yl)methylamino]methyl]piperidin-2-one?
The InChIKey is BXFIZVGWVQOVRG-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-15-4-2-5-18-20(15)26-19(25-18)12-24-14-22(29)10-3-11-27(21(22)28)13-16-6-8-17(23)9-7-16/h2,4-9,24,29H,3,10-14H2,1H3,(H,25,26)/t22-/m1/s1.
What are the key properties of (3R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[[(4-methyl-1H-benzimidazol-2-yl)methylamino]methyl]piperidin-2-one?
(3R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[[(4-methyl-1H-benzimidazol-2-yl)methylamino]methyl]piperidin-2-one has a molecular weight of 396.47 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[[(4-methyl-1H-benzimidazol-2-yl)methylamino]methyl]piperidin-2-one is sourced from PubChem (CID 95201048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).