2-[(3S)-1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-6-yl)-1H-isoindol-5-yl]ethanone

C121H118ClF3N12O9 — CID 158688316

IUPAC2-[(3S)-1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-6-yl)-1H-isoindol-5-yl]ethanone
SMILESCOc1cccc(F)c1CN1CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4nc(C)oc4c2)=NC3)C1.COc1cccc(F)c1CN1CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4oc(C)nc4c2)=NC3)C1.Cc1cc(C2=NCc3ccc(C(=O)C[C@@H]4CCCN(Cc5cc(F)c(C)cc5Cl)C4)cc32)ccn1.Cc1cc(C2=NCc3ccc(C(=O)C[C@@H]4CCCN(Cc5cc6ccccc6o5)C4)cc32)ccn1
InChIInChI=1S/2C31H30FN3O3.C30H29N3O2.C29H29ClFN3O/c1-19-34-27-15-22(10-11-30(27)38-19)31-24-14-21(8-9-23(24)16-33-31)28(36)13-20-5-4-12-35(17-20)18-25-26(32)6-3-7-29(25)37-2;1-19-34-27-11-10-22(15-30(27)38-19)31-24-14-21(8-9-23(24)16-33-31)28(36)13-20-5-4-12-35(17-20)18-25-26(32)6-3-7-29(25)37-2;1-20-13-24(10-11-31-20)30-27-16-22(8-9-25(27)17-32-30)28(34)14-21-5-4-12-33(18-21)19-26-15-23-6-2-3-7-29(23)35-26;1-18-10-26(30)24(14-27(18)31)17-34-9-3-4-20(16-34)12-28(35)21-5-6-23-15-33-29(25(23)13-21)22-7-8-32-19(2)11-22/h2*3,6-11,14-15,20H,4-5,12-13,16-18H2,1-2H3;2-3,6-11,13,15-16,21H,4-5,12,14,17-19H2,1H3;5-8,10-11,13-14,20H,3-4,9,12,15-17H2,1-2H3/t2*20-;21-;20-/m0000/s1
InChIKeyIGAGOYPZGBFMGW-XDRJVCGWSA-N
MW1976.80 g/mol
LogP24.54
Rot. Bonds26

About 2-[(3S)-1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-6-yl)-1H-isoindol-5-yl]ethanone

2-[(3S)-1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-6-yl)-1H-isoindol-5-yl]ethanone (PubChem CID 158688316) has the molecular formula C121H118ClF3N12O9 and a molecular weight of 1976.80 g/mol. Its IUPAC name is 2-[(3S)-1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-6-yl)-1H-isoindol-5-yl]ethanone.

Molecular Properties

Compound Name2-[(3S)-1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-6-yl)-1H-isoindol-5-yl]ethanone
PubChem CID158688316
Molecular FormulaC121H118ClF3N12O9
Molecular Weight1976.80 g/mol
Exact Mass1974.88
IUPAC Name2-[(3S)-1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-6-yl)-1H-isoindol-5-yl]ethanone
SMILESCOc1cccc(F)c1CN1CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4nc(C)oc4c2)=NC3)C1.COc1cccc(F)c1CN1CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4oc(C)nc4c2)=NC3)C1.Cc1cc(C2=NCc3ccc(C(=O)C[C@@H]4CCCN(Cc5cc(F)c(C)cc5Cl)C4)cc32)ccn1.Cc1cc(C2=NCc3ccc(C(=O)C[C@@H]4CCCN(Cc5cc6ccccc6o5)C4)cc32)ccn1
InChIInChI=1S/2C31H30FN3O3.C30H29N3O2.C29H29ClFN3O/c1-19-34-27-15-22(10-11-30(27)38-19)31-24-14-21(8-9-23(24)16-33-31)28(36)13-20-5-4-12-35(17-20)18-25-26(32)6-3-7-29(25)37-2;1-19-34-27-11-10-22(15-30(27)38-19)31-24-14-21(8-9-23(24)16-33-31)28(36)13-20-5-4-12-35(17-20)18-25-26(32)6-3-7-29(25)37-2;1-20-13-24(10-11-31-20)30-27-16-22(8-9-25(27)17-32-30)28(34)14-21-5-4-12-33(18-21)19-26-15-23-6-2-3-7-29(23)35-26;1-18-10-26(30)24(14-27(18)31)17-34-9-3-4-20(16-34)12-28(35)21-5-6-23-15-33-29(25(23)13-21)22-7-8-32-19(2)11-22/h2*3,6-11,14-15,20H,4-5,12-13,16-18H2,1-2H3;2-3,6-11,13,15-16,21H,4-5,12,14,17-19H2,1H3;5-8,10-11,13-14,20H,3-4,9,12,15-17H2,1-2H3/t2*20-;21-;20-/m0000/s1
InChIKeyIGAGOYPZGBFMGW-XDRJVCGWSA-N
XLogP24.54
TPSA240.12 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001976.80
LogP ≤ 524.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Analyze 2-[(3S)-1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-6-yl)-1H-isoindol-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-6-yl)-1H-isoindol-5-yl]ethanone?
The IUPAC name of 2-[(3S)-1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-6-yl)-1H-isoindol-5-yl]ethanone (CID 158688316) is 2-[(3S)-1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-6-yl)-1H-isoindol-5-yl]ethanone.
What is the SMILES notation for 2-[(3S)-1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-6-yl)-1H-isoindol-5-yl]ethanone?
The canonical SMILES for 2-[(3S)-1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-6-yl)-1H-isoindol-5-yl]ethanone is COc1cccc(F)c1CN1CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4nc(C)oc4c2)=NC3)C1.COc1cccc(F)c1CN1CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4oc(C)nc4c2)=NC3)C1.Cc1cc(C2=NCc3ccc(C(=O)C[C@@H]4CCCN(Cc5cc(F)c(C)cc5Cl)C4)cc32)ccn1.Cc1cc(C2=NCc3ccc(C(=O)C[C@@H]4CCCN(Cc5cc6ccccc6o5)C4)cc32)ccn1.
What is the InChIKey of 2-[(3S)-1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-6-yl)-1H-isoindol-5-yl]ethanone?
The InChIKey is IGAGOYPZGBFMGW-XDRJVCGWSA-N. The full InChI is InChI=1S/2C31H30FN3O3.C30H29N3O2.C29H29ClFN3O/c1-19-34-27-15-22(10-11-30(27)38-19)31-24-14-21(8-9-23(24)16-33-31)28(36)13-20-5-4-12-35(17-20)18-25-26(32)6-3-7-29(25)37-2;1-19-34-27-11-10-22(15-30(27)38-19)31-24-14-21(8-9-23(24)16-33-31)28(36)13-20-5-4-12-35(17-20)18-25-26(32)6-3-7-29(25)37-2;1-20-13-24(10-11-31-20)30-27-16-22(8-9-25(27)17-32-30)28(34)14-21-5-4-12-33(18-21)19-26-15-23-6-2-3-7-29(23)35-26;1-18-10-26(30)24(14-27(18)31)17-34-9-3-4-20(16-34)12-28(35)21-5-6-23-15-33-29(25(23)13-21)22-7-8-32-19(2)11-22/h2*3,6-11,14-15,20H,4-5,12-13,16-18H2,1-2H3;2-3,6-11,13,15-16,21H,4-5,12,14,17-19H2,1H3;5-8,10-11,13-14,20H,3-4,9,12,15-17H2,1-2H3/t2*20-;21-;20-/m0000/s1.
What are the key properties of 2-[(3S)-1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-6-yl)-1H-isoindol-5-yl]ethanone?
2-[(3S)-1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-6-yl)-1H-isoindol-5-yl]ethanone has a molecular weight of 1976.80 g/mol, XLogP of 24.54, 26 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-6-yl)-1H-isoindol-5-yl]ethanone is sourced from PubChem (CID 158688316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).