(3S)-1-[2-cyclopropyl-4-(2-dimethylphosphorylphenyl)phenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(2-fluoro-4-methoxyphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]piperidin-2-one

C117H121F9N6O13P4 — CID 167579696

IUPAC(3S)-1-[2-cyclopropyl-4-(2-dimethylphosphorylphenyl)phenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(2-fluoro-4-methoxyphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]piperidin-2-one
SMILESCOc1ccc(CC(=O)C[C@@H]2CCCN(c3ccc(-c4ccccc4P(C)(C)=O)c(F)c3F)C2=O)c(F)c1.Cc1ccc(CC(=O)C[C@@H]2CCCN(c3c(F)cc(-c4ccccc4P(C)(C)=O)cc3F)C2=O)c(F)c1.Cc1ccc(CC(=O)C[C@@H]2CCCN(c3ccc(-c4ccccc4P(C)(C)=O)cc3C3CC3)C2=O)c(F)c1.Cc1cnc(CC(=O)C[C@@H]2CCCN(c3ccc(-c4ccccc4P(C)(C)=O)c(F)c3F)C2=O)cn1
InChIInChI=1S/C32H35FNO3P.C29H29F3NO4P.C29H29F3NO3P.C27H28F2N3O3P/c1-21-10-11-24(29(33)17-21)18-26(35)19-25-7-6-16-34(32(25)36)30-15-14-23(20-28(30)22-12-13-22)27-8-4-5-9-31(27)38(2,3)37;1-37-21-11-10-18(24(30)17-21)15-20(34)16-19-7-6-14-33(29(19)35)25-13-12-23(27(31)28(25)32)22-8-4-5-9-26(22)38(2,3)36;1-18-10-11-19(24(30)13-18)14-22(34)15-20-7-6-12-33(29(20)35)28-25(31)16-21(17-26(28)32)23-8-4-5-9-27(23)37(2,3)36;1-17-15-31-19(16-30-17)14-20(33)13-18-7-6-12-32(27(18)34)23-11-10-22(25(28)26(23)29)21-8-4-5-9-24(21)36(2,3)35/h4-5,8-11,14-15,17,20,22,25H,6-7,12-13,16,18-19H2,1-3H3;4-5,8-13,17,19H,6-7,14-16H2,1-3H3;4-5,8-11,13,16-17,20H,6-7,12,14-15H2,1-3H3;4-5,8-11,15-16,18H,6-7,12-14H2,1-3H3/t25-;19-;20-;18-/m0000/s1
InChIKeyGZYTXQZIZVHGRW-ZWLGAJBXSA-N
MW2114.16 g/mol
LogP24.04
Rot. Bonds30

About (3S)-1-[2-cyclopropyl-4-(2-dimethylphosphorylphenyl)phenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(2-fluoro-4-methoxyphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]piperidin-2-one

(3S)-1-[2-cyclopropyl-4-(2-dimethylphosphorylphenyl)phenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(2-fluoro-4-methoxyphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]piperidin-2-one (PubChem CID 167579696) has the molecular formula C117H121F9N6O13P4 and a molecular weight of 2114.16 g/mol. Its IUPAC name is (3S)-1-[2-cyclopropyl-4-(2-dimethylphosphorylphenyl)phenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(2-fluoro-4-methoxyphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-1-[2-cyclopropyl-4-(2-dimethylphosphorylphenyl)phenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(2-fluoro-4-methoxyphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]piperidin-2-one
PubChem CID167579696
Molecular FormulaC117H121F9N6O13P4
Molecular Weight2114.16 g/mol
Exact Mass2112.78
IUPAC Name(3S)-1-[2-cyclopropyl-4-(2-dimethylphosphorylphenyl)phenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(2-fluoro-4-methoxyphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]piperidin-2-one
SMILESCOc1ccc(CC(=O)C[C@@H]2CCCN(c3ccc(-c4ccccc4P(C)(C)=O)c(F)c3F)C2=O)c(F)c1.Cc1ccc(CC(=O)C[C@@H]2CCCN(c3c(F)cc(-c4ccccc4P(C)(C)=O)cc3F)C2=O)c(F)c1.Cc1ccc(CC(=O)C[C@@H]2CCCN(c3ccc(-c4ccccc4P(C)(C)=O)cc3C3CC3)C2=O)c(F)c1.Cc1cnc(CC(=O)C[C@@H]2CCCN(c3ccc(-c4ccccc4P(C)(C)=O)c(F)c3F)C2=O)cn1
InChIInChI=1S/C32H35FNO3P.C29H29F3NO4P.C29H29F3NO3P.C27H28F2N3O3P/c1-21-10-11-24(29(33)17-21)18-26(35)19-25-7-6-16-34(32(25)36)30-15-14-23(20-28(30)22-12-13-22)27-8-4-5-9-31(27)38(2,3)37;1-37-21-11-10-18(24(30)17-21)15-20(34)16-19-7-6-14-33(29(19)35)25-13-12-23(27(31)28(25)32)22-8-4-5-9-26(22)38(2,3)36;1-18-10-11-19(24(30)13-18)14-22(34)15-20-7-6-12-33(29(20)35)28-25(31)16-21(17-26(28)32)23-8-4-5-9-27(23)37(2,3)36;1-17-15-31-19(16-30-17)14-20(33)13-18-7-6-12-32(27(18)34)23-11-10-22(25(28)26(23)29)21-8-4-5-9-24(21)36(2,3)35/h4-5,8-11,14-15,17,20,22,25H,6-7,12-13,16,18-19H2,1-3H3;4-5,8-13,17,19H,6-7,14-16H2,1-3H3;4-5,8-11,13,16-17,20H,6-7,12,14-15H2,1-3H3;4-5,8-11,15-16,18H,6-7,12-14H2,1-3H3/t25-;19-;20-;18-/m0000/s1
InChIKeyGZYTXQZIZVHGRW-ZWLGAJBXSA-N
XLogP24.04
TPSA252.81 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002114.16
LogP ≤ 524.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (3S)-1-[2-cyclopropyl-4-(2-dimethylphosphorylphenyl)phenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(2-fluoro-4-methoxyphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]piperidin-2-one with MolForge

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Related Compounds

(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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-cyclopropyl-4-(2-dimethylphosphorylphenyl)phenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(2-fluoro-4-methoxyphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]piperidin-2-one?
The IUPAC name of (3S)-1-[2-cyclopropyl-4-(2-dimethylphosphorylphenyl)phenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(2-fluoro-4-methoxyphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]piperidin-2-one (CID 167579696) is (3S)-1-[2-cyclopropyl-4-(2-dimethylphosphorylphenyl)phenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(2-fluoro-4-methoxyphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]piperidin-2-one.
What is the SMILES notation for (3S)-1-[2-cyclopropyl-4-(2-dimethylphosphorylphenyl)phenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(2-fluoro-4-methoxyphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]piperidin-2-one?
The canonical SMILES for (3S)-1-[2-cyclopropyl-4-(2-dimethylphosphorylphenyl)phenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(2-fluoro-4-methoxyphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]piperidin-2-one is COc1ccc(CC(=O)C[C@@H]2CCCN(c3ccc(-c4ccccc4P(C)(C)=O)c(F)c3F)C2=O)c(F)c1.Cc1ccc(CC(=O)C[C@@H]2CCCN(c3c(F)cc(-c4ccccc4P(C)(C)=O)cc3F)C2=O)c(F)c1.Cc1ccc(CC(=O)C[C@@H]2CCCN(c3ccc(-c4ccccc4P(C)(C)=O)cc3C3CC3)C2=O)c(F)c1.Cc1cnc(CC(=O)C[C@@H]2CCCN(c3ccc(-c4ccccc4P(C)(C)=O)c(F)c3F)C2=O)cn1.
What is the InChIKey of (3S)-1-[2-cyclopropyl-4-(2-dimethylphosphorylphenyl)phenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(2-fluoro-4-methoxyphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]piperidin-2-one?
The InChIKey is GZYTXQZIZVHGRW-ZWLGAJBXSA-N. The full InChI is InChI=1S/C32H35FNO3P.C29H29F3NO4P.C29H29F3NO3P.C27H28F2N3O3P/c1-21-10-11-24(29(33)17-21)18-26(35)19-25-7-6-16-34(32(25)36)30-15-14-23(20-28(30)22-12-13-22)27-8-4-5-9-31(27)38(2,3)37;1-37-21-11-10-18(24(30)17-21)15-20(34)16-19-7-6-14-33(29(19)35)25-13-12-23(27(31)28(25)32)22-8-4-5-9-26(22)38(2,3)36;1-18-10-11-19(24(30)13-18)14-22(34)15-20-7-6-12-33(29(20)35)28-25(31)16-21(17-26(28)32)23-8-4-5-9-27(23)37(2,3)36;1-17-15-31-19(16-30-17)14-20(33)13-18-7-6-12-32(27(18)34)23-11-10-22(25(28)26(23)29)21-8-4-5-9-24(21)36(2,3)35/h4-5,8-11,14-15,17,20,22,25H,6-7,12-13,16,18-19H2,1-3H3;4-5,8-13,17,19H,6-7,14-16H2,1-3H3;4-5,8-11,13,16-17,20H,6-7,12,14-15H2,1-3H3;4-5,8-11,15-16,18H,6-7,12-14H2,1-3H3/t25-;19-;20-;18-/m0000/s1.
What are the key properties of (3S)-1-[2-cyclopropyl-4-(2-dimethylphosphorylphenyl)phenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(2-fluoro-4-methoxyphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]piperidin-2-one?
(3S)-1-[2-cyclopropyl-4-(2-dimethylphosphorylphenyl)phenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(2-fluoro-4-methoxyphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]piperidin-2-one has a molecular weight of 2114.16 g/mol, XLogP of 24.04, 30 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-cyclopropyl-4-(2-dimethylphosphorylphenyl)phenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(2-fluoro-4-methoxyphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,6-difluorophenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]piperidin-2-one;(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]piperidin-2-one is sourced from PubChem (CID 167579696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).