5-[[4-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-2,2-dimethylpiperazin-1-yl]methyl]-2-phenyl-1H-pyridin-4-one

C31H37F2N5O2 — CID 176681786

IUPAC5-[[4-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-2,2-dimethylpiperazin-1-yl]methyl]-2-phenyl-1H-pyridin-4-one
SMILESCN[C@@H]1CCN(C(=O)N2CCN(Cc3c[nH]c(-c4ccccc4)cc3=O)C(C)(C)C2)[C@H](c2cc(F)ccc2F)C1
InChIInChI=1S/C31H37F2N5O2/c1-31(2)20-36(13-14-37(31)19-22-18-35-27(17-29(22)39)21-7-5-4-6-8-21)30(40)38-12-11-24(34-3)16-28(38)25-15-23(32)9-10-26(25)33/h4-10,15,17-18,24,28,34H,11-14,16,19-20H2,1-3H3,(H,35,39)/t24-,28+/m1/s1
InChIKeyGFFRERJAUOZKSS-YWEHKCAJSA-N
MW549.67 g/mol
LogP4.76
Rot. Bonds5

About 5-[[4-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-2,2-dimethylpiperazin-1-yl]methyl]-2-phenyl-1H-pyridin-4-one

5-[[4-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-2,2-dimethylpiperazin-1-yl]methyl]-2-phenyl-1H-pyridin-4-one (PubChem CID 176681786) has the molecular formula C31H37F2N5O2 and a molecular weight of 549.67 g/mol. Its IUPAC name is 5-[[4-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-2,2-dimethylpiperazin-1-yl]methyl]-2-phenyl-1H-pyridin-4-one.

Molecular Properties

Compound Name5-[[4-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-2,2-dimethylpiperazin-1-yl]methyl]-2-phenyl-1H-pyridin-4-one
PubChem CID176681786
Molecular FormulaC31H37F2N5O2
Molecular Weight549.67 g/mol
Exact Mass549.29
IUPAC Name5-[[4-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-2,2-dimethylpiperazin-1-yl]methyl]-2-phenyl-1H-pyridin-4-one
SMILESCN[C@@H]1CCN(C(=O)N2CCN(Cc3c[nH]c(-c4ccccc4)cc3=O)C(C)(C)C2)[C@H](c2cc(F)ccc2F)C1
InChIInChI=1S/C31H37F2N5O2/c1-31(2)20-36(13-14-37(31)19-22-18-35-27(17-29(22)39)21-7-5-4-6-8-21)30(40)38-12-11-24(34-3)16-28(38)25-15-23(32)9-10-26(25)33/h4-10,15,17-18,24,28,34H,11-14,16,19-20H2,1-3H3,(H,35,39)/t24-,28+/m1/s1
InChIKeyGFFRERJAUOZKSS-YWEHKCAJSA-N
XLogP4.76
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.67
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[[4-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-2,2-dimethylpiperazin-1-yl]methyl]-2-phenyl-1H-pyridin-4-one with MolForge

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Related Compounds

5-[[8-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-5,8-diazaspiro[3.5]nonan-5-yl]methyl]-2-phenyl-1H-pyridin-4-one
CID 176681954
5-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-(4-fluorophenyl)-1H-pyridin-4-one
CID 176681665
5-[[4-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-1,4-diazaspiro[5.5]undecan-1-yl]methyl]-2-phenyl-1H-pyridin-4-one
CID 176681699
3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridazin-4-one
CID 176681553
5-[[9-[(2S,4R)-4-(cyclopropylamino)-2-phenylpiperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-phenyl-1H-pyridin-4-one
CID 176681808
3-[[9-[(2S,4R)-4-amino-2-(2,5-difluorophenyl)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridin-2-one
CID 176681981
3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 176681971
3-[[9-[2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-methyl-2-propyl-1H-pyridin-4-one
CID 176681642
5-[[9-[(2S)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile
CID 176681908
3-[[9-[(2S,4R)-4-(methylamino)-2-phenylpiperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridin-2-one
CID 176681664
6-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 176681602
5-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-1-methyl-2-thiophen-3-ylpyridin-4-one
CID 176681675

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-2,2-dimethylpiperazin-1-yl]methyl]-2-phenyl-1H-pyridin-4-one?
The IUPAC name of 5-[[4-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-2,2-dimethylpiperazin-1-yl]methyl]-2-phenyl-1H-pyridin-4-one (CID 176681786) is 5-[[4-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-2,2-dimethylpiperazin-1-yl]methyl]-2-phenyl-1H-pyridin-4-one.
What is the SMILES notation for 5-[[4-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-2,2-dimethylpiperazin-1-yl]methyl]-2-phenyl-1H-pyridin-4-one?
The canonical SMILES for 5-[[4-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-2,2-dimethylpiperazin-1-yl]methyl]-2-phenyl-1H-pyridin-4-one is CN[C@@H]1CCN(C(=O)N2CCN(Cc3c[nH]c(-c4ccccc4)cc3=O)C(C)(C)C2)[C@H](c2cc(F)ccc2F)C1.
What is the InChIKey of 5-[[4-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-2,2-dimethylpiperazin-1-yl]methyl]-2-phenyl-1H-pyridin-4-one?
The InChIKey is GFFRERJAUOZKSS-YWEHKCAJSA-N. The full InChI is InChI=1S/C31H37F2N5O2/c1-31(2)20-36(13-14-37(31)19-22-18-35-27(17-29(22)39)21-7-5-4-6-8-21)30(40)38-12-11-24(34-3)16-28(38)25-15-23(32)9-10-26(25)33/h4-10,15,17-18,24,28,34H,11-14,16,19-20H2,1-3H3,(H,35,39)/t24-,28+/m1/s1.
What are the key properties of 5-[[4-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-2,2-dimethylpiperazin-1-yl]methyl]-2-phenyl-1H-pyridin-4-one?
5-[[4-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-2,2-dimethylpiperazin-1-yl]methyl]-2-phenyl-1H-pyridin-4-one has a molecular weight of 549.67 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-2,2-dimethylpiperazin-1-yl]methyl]-2-phenyl-1H-pyridin-4-one is sourced from PubChem (CID 176681786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).