(2S)-1-[4-(2-chloro-4-ethynylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-phenylpropan-1-one;[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-isoquinolin-3-ylmethanone;[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-quinolin-6-ylmethanone;1-[4-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone;1-[3-(4-chlorophenyl)-4-(4-methylphenyl)piperazin-1-yl]-2-phenylpropan-1-one

C133H120Cl9F3N12O5 — CID 159472267

IUPAC(2S)-1-[4-(2-chloro-4-ethynylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-phenylpropan-1-one;[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-isoquinolin-3-ylmethanone;[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-quinolin-6-ylmethanone;1-[4-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone;1-[3-(4-chlorophenyl)-4-(4-methylphenyl)piperazin-1-yl]-2-phenylpropan-1-one
SMILESC#Cc1ccc(N2CCN(C(=O)[C@@H](C)c3ccccc3)CC2c2ccc(Cl)cc2)c(Cl)c1.Cc1ccc(N2CCN(C(=O)C(C)c3ccccc3)CC2c2ccc(Cl)cc2)cc1.Cc1ccc(N2CCN(C(=O)Cc3cccc(Cl)c3)CC2c2ccc(C(F)(F)F)cc2)c(Cl)c1.Cc1ccc(N2CCN(C(=O)c3cc4ccccc4cn3)CC2c2ccc(Cl)cc2)c(Cl)c1.Cc1ccc(N2CCN(C(=O)c3ccc4ncccc4c3)CC2c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/2C27H23Cl2N3O.C27H24Cl2N2O.C26H23Cl2F3N2O.C26H27ClN2O/c1-18-4-11-25(23(29)15-18)32-14-13-31(17-26(32)19-5-8-22(28)9-6-19)27(33)21-7-10-24-20(16-21)3-2-12-30-24;1-18-6-11-25(23(29)14-18)32-13-12-31(17-26(32)19-7-9-22(28)10-8-19)27(33)24-15-20-4-2-3-5-21(20)16-30-24;1-3-20-9-14-25(24(29)17-20)31-16-15-30(18-26(31)22-10-12-23(28)13-11-22)27(32)19(2)21-7-5-4-6-8-21;1-17-5-10-23(22(28)13-17)33-12-11-32(25(34)15-18-3-2-4-21(27)14-18)16-24(33)19-6-8-20(9-7-19)26(29,30)31;1-19-8-14-24(15-9-19)29-17-16-28(18-25(29)22-10-12-23(27)13-11-22)26(30)20(2)21-6-4-3-5-7-21/h2-12,15-16,26H,13-14,17H2,1H3;2-11,14-16,26H,12-13,17H2,1H3;1,4-14,17,19,26H,15-16,18H2,2H3;2-10,13-14,24H,11-12,15-16H2,1H3;3-15,20,25H,16-18H2,1-2H3/t;;19-,26?;;/m..0../s1
InChIKeyLVYKHFQCRLYHAS-KFNDLYGWSA-N
MW2342.57 g/mol
LogP32.07
Rot. Bonds18

About (2S)-1-[4-(2-chloro-4-ethynylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-phenylpropan-1-one;[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-isoquinolin-3-ylmethanone;[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-quinolin-6-ylmethanone;1-[4-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone;1-[3-(4-chlorophenyl)-4-(4-methylphenyl)piperazin-1-yl]-2-phenylpropan-1-one

(2S)-1-[4-(2-chloro-4-ethynylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-phenylpropan-1-one;[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-isoquinolin-3-ylmethanone;[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-quinolin-6-ylmethanone;1-[4-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone;1-[3-(4-chlorophenyl)-4-(4-methylphenyl)piperazin-1-yl]-2-phenylpropan-1-one (PubChem CID 159472267) has the molecular formula C133H120Cl9F3N12O5 and a molecular weight of 2342.57 g/mol. Its IUPAC name is (2S)-1-[4-(2-chloro-4-ethynylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-phenylpropan-1-one;[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-isoquinolin-3-ylmethanone;[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-quinolin-6-ylmethanone;1-[4-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone;1-[3-(4-chlorophenyl)-4-(4-methylphenyl)piperazin-1-yl]-2-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(2-chloro-4-ethynylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-phenylpropan-1-one;[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-isoquinolin-3-ylmethanone;[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-quinolin-6-ylmethanone;1-[4-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone;1-[3-(4-chlorophenyl)-4-(4-methylphenyl)piperazin-1-yl]-2-phenylpropan-1-one
PubChem CID159472267
Molecular FormulaC133H120Cl9F3N12O5
Molecular Weight2342.57 g/mol
Exact Mass2336.67
IUPAC Name(2S)-1-[4-(2-chloro-4-ethynylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-phenylpropan-1-one;[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-isoquinolin-3-ylmethanone;[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-quinolin-6-ylmethanone;1-[4-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone;1-[3-(4-chlorophenyl)-4-(4-methylphenyl)piperazin-1-yl]-2-phenylpropan-1-one
SMILESC#Cc1ccc(N2CCN(C(=O)[C@@H](C)c3ccccc3)CC2c2ccc(Cl)cc2)c(Cl)c1.Cc1ccc(N2CCN(C(=O)C(C)c3ccccc3)CC2c2ccc(Cl)cc2)cc1.Cc1ccc(N2CCN(C(=O)Cc3cccc(Cl)c3)CC2c2ccc(C(F)(F)F)cc2)c(Cl)c1.Cc1ccc(N2CCN(C(=O)c3cc4ccccc4cn3)CC2c2ccc(Cl)cc2)c(Cl)c1.Cc1ccc(N2CCN(C(=O)c3ccc4ncccc4c3)CC2c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/2C27H23Cl2N3O.C27H24Cl2N2O.C26H23Cl2F3N2O.C26H27ClN2O/c1-18-4-11-25(23(29)15-18)32-14-13-31(17-26(32)19-5-8-22(28)9-6-19)27(33)21-7-10-24-20(16-21)3-2-12-30-24;1-18-6-11-25(23(29)14-18)32-13-12-31(17-26(32)19-7-9-22(28)10-8-19)27(33)24-15-20-4-2-3-5-21(20)16-30-24;1-3-20-9-14-25(24(29)17-20)31-16-15-30(18-26(31)22-10-12-23(28)13-11-22)27(32)19(2)21-7-5-4-6-8-21;1-17-5-10-23(22(28)13-17)33-12-11-32(25(34)15-18-3-2-4-21(27)14-18)16-24(33)19-6-8-20(9-7-19)26(29,30)31;1-19-8-14-24(15-9-19)29-17-16-28(18-25(29)22-10-12-23(27)13-11-22)26(30)20(2)21-6-4-3-5-7-21/h2-12,15-16,26H,13-14,17H2,1H3;2-11,14-16,26H,12-13,17H2,1H3;1,4-14,17,19,26H,15-16,18H2,2H3;2-10,13-14,24H,11-12,15-16H2,1H3;3-15,20,25H,16-18H2,1-2H3/t;;19-,26?;;/m..0../s1
InChIKeyLVYKHFQCRLYHAS-KFNDLYGWSA-N
XLogP32.07
TPSA143.53 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002342.57
LogP ≤ 532.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-1-[4-(2-chloro-4-ethynylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-phenylpropan-1-one;[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-isoquinolin-3-ylmethanone;[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-quinolin-6-ylmethanone;1-[4-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone;1-[3-(4-chlorophenyl)-4-(4-methylphenyl)piperazin-1-yl]-2-phenylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(2-chloro-4-ethynylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-phenylpropan-1-one;[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-isoquinolin-3-ylmethanone;[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-quinolin-6-ylmethanone;1-[4-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone;1-[3-(4-chlorophenyl)-4-(4-methylphenyl)piperazin-1-yl]-2-phenylpropan-1-one?
The IUPAC name of (2S)-1-[4-(2-chloro-4-ethynylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-phenylpropan-1-one;[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-isoquinolin-3-ylmethanone;[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-quinolin-6-ylmethanone;1-[4-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone;1-[3-(4-chlorophenyl)-4-(4-methylphenyl)piperazin-1-yl]-2-phenylpropan-1-one (CID 159472267) is (2S)-1-[4-(2-chloro-4-ethynylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-phenylpropan-1-one;[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-isoquinolin-3-ylmethanone;[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-quinolin-6-ylmethanone;1-[4-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone;1-[3-(4-chlorophenyl)-4-(4-methylphenyl)piperazin-1-yl]-2-phenylpropan-1-one.
What is the SMILES notation for (2S)-1-[4-(2-chloro-4-ethynylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-phenylpropan-1-one;[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-isoquinolin-3-ylmethanone;[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-quinolin-6-ylmethanone;1-[4-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone;1-[3-(4-chlorophenyl)-4-(4-methylphenyl)piperazin-1-yl]-2-phenylpropan-1-one?
The canonical SMILES for (2S)-1-[4-(2-chloro-4-ethynylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-phenylpropan-1-one;[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-isoquinolin-3-ylmethanone;[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-quinolin-6-ylmethanone;1-[4-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone;1-[3-(4-chlorophenyl)-4-(4-methylphenyl)piperazin-1-yl]-2-phenylpropan-1-one is C#Cc1ccc(N2CCN(C(=O)[C@@H](C)c3ccccc3)CC2c2ccc(Cl)cc2)c(Cl)c1.Cc1ccc(N2CCN(C(=O)C(C)c3ccccc3)CC2c2ccc(Cl)cc2)cc1.Cc1ccc(N2CCN(C(=O)Cc3cccc(Cl)c3)CC2c2ccc(C(F)(F)F)cc2)c(Cl)c1.Cc1ccc(N2CCN(C(=O)c3cc4ccccc4cn3)CC2c2ccc(Cl)cc2)c(Cl)c1.Cc1ccc(N2CCN(C(=O)c3ccc4ncccc4c3)CC2c2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of (2S)-1-[4-(2-chloro-4-ethynylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-phenylpropan-1-one;[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-isoquinolin-3-ylmethanone;[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-quinolin-6-ylmethanone;1-[4-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone;1-[3-(4-chlorophenyl)-4-(4-methylphenyl)piperazin-1-yl]-2-phenylpropan-1-one?
The InChIKey is LVYKHFQCRLYHAS-KFNDLYGWSA-N. The full InChI is InChI=1S/2C27H23Cl2N3O.C27H24Cl2N2O.C26H23Cl2F3N2O.C26H27ClN2O/c1-18-4-11-25(23(29)15-18)32-14-13-31(17-26(32)19-5-8-22(28)9-6-19)27(33)21-7-10-24-20(16-21)3-2-12-30-24;1-18-6-11-25(23(29)14-18)32-13-12-31(17-26(32)19-7-9-22(28)10-8-19)27(33)24-15-20-4-2-3-5-21(20)16-30-24;1-3-20-9-14-25(24(29)17-20)31-16-15-30(18-26(31)22-10-12-23(28)13-11-22)27(32)19(2)21-7-5-4-6-8-21;1-17-5-10-23(22(28)13-17)33-12-11-32(25(34)15-18-3-2-4-21(27)14-18)16-24(33)19-6-8-20(9-7-19)26(29,30)31;1-19-8-14-24(15-9-19)29-17-16-28(18-25(29)22-10-12-23(27)13-11-22)26(30)20(2)21-6-4-3-5-7-21/h2-12,15-16,26H,13-14,17H2,1H3;2-11,14-16,26H,12-13,17H2,1H3;1,4-14,17,19,26H,15-16,18H2,2H3;2-10,13-14,24H,11-12,15-16H2,1H3;3-15,20,25H,16-18H2,1-2H3/t;;19-,26?;;/m..0../s1.
What are the key properties of (2S)-1-[4-(2-chloro-4-ethynylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-phenylpropan-1-one;[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-isoquinolin-3-ylmethanone;[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-quinolin-6-ylmethanone;1-[4-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone;1-[3-(4-chlorophenyl)-4-(4-methylphenyl)piperazin-1-yl]-2-phenylpropan-1-one?
(2S)-1-[4-(2-chloro-4-ethynylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-phenylpropan-1-one;[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-isoquinolin-3-ylmethanone;[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-quinolin-6-ylmethanone;1-[4-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone;1-[3-(4-chlorophenyl)-4-(4-methylphenyl)piperazin-1-yl]-2-phenylpropan-1-one has a molecular weight of 2342.57 g/mol, XLogP of 32.07, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(2-chloro-4-ethynylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-phenylpropan-1-one;[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-isoquinolin-3-ylmethanone;[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-quinolin-6-ylmethanone;1-[4-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone;1-[3-(4-chlorophenyl)-4-(4-methylphenyl)piperazin-1-yl]-2-phenylpropan-1-one is sourced from PubChem (CID 159472267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).