(3S)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-diethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(4-methoxyphenyl)-2-oxopropyl]piperidin-2-one

C89H94F8N5O10P3 — CID 167686078

IUPAC(3S)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-diethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(4-methoxyphenyl)-2-oxopropyl]piperidin-2-one
SMILESCCP(=O)(CC)c1ccccc1-c1cc(F)c(N2CCC[C@@H](CC(=O)Cc3ncc(C)cc3F)C2=O)c(F)c1.CCP(=O)(CC)c1ccccc1-c1ccc(N2CCC[C@@H](CC(=O)Cc3ncc(C)cc3F)C2=O)c(F)c1F.COc1ccc(CC(=O)C[C@@H]2CCCN(c3c(F)cc(-c4ccccc4P(C)(C)=O)cc3F)C2=O)cc1
InChIInChI=1S/2C30H32F3N2O3P.C29H30F2NO4P/c1-4-39(38,5-2)27-11-7-6-10-22(27)23-12-13-26(29(33)28(23)32)35-14-8-9-20(30(35)37)16-21(36)17-25-24(31)15-19(3)18-34-25;1-4-39(38,5-2)28-11-7-6-10-23(28)21-15-25(32)29(26(33)16-21)35-12-8-9-20(30(35)37)14-22(36)17-27-24(31)13-19(3)18-34-27;1-36-23-12-10-19(11-13-23)15-22(33)16-20-7-6-14-32(29(20)34)28-25(30)17-21(18-26(28)31)24-8-4-5-9-27(24)37(2,3)35/h6-7,10-13,15,18,20H,4-5,8-9,14,16-17H2,1-3H3;6-7,10-11,13,15-16,18,20H,4-5,8-9,12,14,17H2,1-3H3;4-5,8-13,17-18,20H,6-7,14-16H2,1-3H3/t3*20-/m000/s1
InChIKeyWFWAQNBGKMMYBF-IEISWNCNSA-N
MW1638.66 g/mol
LogP18.73
Rot. Bonds26

About (3S)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-diethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(4-methoxyphenyl)-2-oxopropyl]piperidin-2-one

(3S)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-diethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(4-methoxyphenyl)-2-oxopropyl]piperidin-2-one (PubChem CID 167686078) has the molecular formula C89H94F8N5O10P3 and a molecular weight of 1638.66 g/mol. Its IUPAC name is (3S)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-diethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(4-methoxyphenyl)-2-oxopropyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-diethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(4-methoxyphenyl)-2-oxopropyl]piperidin-2-one
PubChem CID167686078
Molecular FormulaC89H94F8N5O10P3
Molecular Weight1638.66 g/mol
Exact Mass1637.61
IUPAC Name(3S)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-diethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(4-methoxyphenyl)-2-oxopropyl]piperidin-2-one
SMILESCCP(=O)(CC)c1ccccc1-c1cc(F)c(N2CCC[C@@H](CC(=O)Cc3ncc(C)cc3F)C2=O)c(F)c1.CCP(=O)(CC)c1ccccc1-c1ccc(N2CCC[C@@H](CC(=O)Cc3ncc(C)cc3F)C2=O)c(F)c1F.COc1ccc(CC(=O)C[C@@H]2CCCN(c3c(F)cc(-c4ccccc4P(C)(C)=O)cc3F)C2=O)cc1
InChIInChI=1S/2C30H32F3N2O3P.C29H30F2NO4P/c1-4-39(38,5-2)27-11-7-6-10-22(27)23-12-13-26(29(33)28(23)32)35-14-8-9-20(30(35)37)16-21(36)17-25-24(31)15-19(3)18-34-25;1-4-39(38,5-2)28-11-7-6-10-23(28)21-15-25(32)29(26(33)16-21)35-12-8-9-20(30(35)37)14-22(36)17-27-24(31)13-19(3)18-34-27;1-36-23-12-10-19(11-13-23)15-22(33)16-20-7-6-14-32(29(20)34)28-25(30)17-21(18-26(28)31)24-8-4-5-9-27(24)37(2,3)35/h6-7,10-13,15,18,20H,4-5,8-9,14,16-17H2,1-3H3;6-7,10-11,13,15-16,18,20H,4-5,8-9,12,14,17H2,1-3H3;4-5,8-13,17-18,20H,6-7,14-16H2,1-3H3/t3*20-/m000/s1
InChIKeyWFWAQNBGKMMYBF-IEISWNCNSA-N
XLogP18.73
TPSA198.36 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms115
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001638.66
LogP ≤ 518.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (3S)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-diethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(4-methoxyphenyl)-2-oxopropyl]piperidin-2-one with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-diethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(4-methoxyphenyl)-2-oxopropyl]piperidin-2-one?
The IUPAC name of (3S)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-diethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(4-methoxyphenyl)-2-oxopropyl]piperidin-2-one (CID 167686078) is (3S)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-diethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(4-methoxyphenyl)-2-oxopropyl]piperidin-2-one.
What is the SMILES notation for (3S)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-diethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(4-methoxyphenyl)-2-oxopropyl]piperidin-2-one?
The canonical SMILES for (3S)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-diethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(4-methoxyphenyl)-2-oxopropyl]piperidin-2-one is CCP(=O)(CC)c1ccccc1-c1cc(F)c(N2CCC[C@@H](CC(=O)Cc3ncc(C)cc3F)C2=O)c(F)c1.CCP(=O)(CC)c1ccccc1-c1ccc(N2CCC[C@@H](CC(=O)Cc3ncc(C)cc3F)C2=O)c(F)c1F.COc1ccc(CC(=O)C[C@@H]2CCCN(c3c(F)cc(-c4ccccc4P(C)(C)=O)cc3F)C2=O)cc1.
What is the InChIKey of (3S)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-diethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(4-methoxyphenyl)-2-oxopropyl]piperidin-2-one?
The InChIKey is WFWAQNBGKMMYBF-IEISWNCNSA-N. The full InChI is InChI=1S/2C30H32F3N2O3P.C29H30F2NO4P/c1-4-39(38,5-2)27-11-7-6-10-22(27)23-12-13-26(29(33)28(23)32)35-14-8-9-20(30(35)37)16-21(36)17-25-24(31)15-19(3)18-34-25;1-4-39(38,5-2)28-11-7-6-10-23(28)21-15-25(32)29(26(33)16-21)35-12-8-9-20(30(35)37)14-22(36)17-27-24(31)13-19(3)18-34-27;1-36-23-12-10-19(11-13-23)15-22(33)16-20-7-6-14-32(29(20)34)28-25(30)17-21(18-26(28)31)24-8-4-5-9-27(24)37(2,3)35/h6-7,10-13,15,18,20H,4-5,8-9,14,16-17H2,1-3H3;6-7,10-11,13,15-16,18,20H,4-5,8-9,12,14,17H2,1-3H3;4-5,8-13,17-18,20H,6-7,14-16H2,1-3H3/t3*20-/m000/s1.
What are the key properties of (3S)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-diethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(4-methoxyphenyl)-2-oxopropyl]piperidin-2-one?
(3S)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-diethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(4-methoxyphenyl)-2-oxopropyl]piperidin-2-one has a molecular weight of 1638.66 g/mol, XLogP of 18.73, 26 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-diethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(4-methoxyphenyl)-2-oxopropyl]piperidin-2-one is sourced from PubChem (CID 167686078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).